# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry A.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_BUT-MOF-BASE
_database_code_depnum_ccdc_archive 'CCDC 2017777'
loop_
_audit_author_name
_audit_author_address
'Emmanouil Manos'
;University of Ioannina
Greece
;
_audit_update_record             
;
2020-07-20 deposited with the CCDC.	2021-01-12 downloaded from the CCDC.
;
#=============================================================================

_audit_creation_method           Expo2014

_chemical_name_systematic        ?
_chemical_formula_moiety         'C24 H24 N2 O32 Zr3'
_chemical_formula_sum            'C24 H24 N2 O32 Zr3'
_chemical_formula_weight         1126.108

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_source
H Hydrogen 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C Carbon 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N Nitrogen 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O Oxygen 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zr Zirconium 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_cell_length_a                   14.64620
_cell_length_b                   14.64620
_cell_length_c                   20.74692
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                90.000
_cell_volume                     4450.448
_cell_formula_units_Z            4
_cell_measurement_temperature    ?

_exptl_crystal_density_diffrn    1.681
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_symmetry_Int_Tables_number      87
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_H-M   'I 4/m'
_symmetry_space_group_name_hall  '-I 4'

loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-y, x, z'
3 '-x, -y, z'
4 'y, -x, z'
5 '-x, -y, -z'
6 'y, -x, -z'
7 'x, y, -z'
8 '-y, x, -z'
9 'x+1/2, y+1/2, z+1/2'
10 '-y+1/2, x+1/2, z+1/2'
11 '-x+1/2, -y+1/2, z+1/2'
12 'y+1/2, -x+1/2, z+1/2'
13 '-x+1/2, -y+1/2, -z+1/2'
14 'y+1/2, -x+1/2, -z+1/2'
15 'x+1/2, y+1/2, -z+1/2'
16 '-y+1/2, x+1/2, -z+1/2'

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_occupancy
_atom_site_adp_type
O O1 0.0000 0.1120 0.0558 0.0000 1.0000 Uiso
O O2 0.1701 0.1701 0.0949 0.0001 1.0000 Uiso
O O3 0.0951 0.0951 0.1696 0.0000 1.0000 Uiso
C C4 0.1534 0.1534 0.1530 0.0000 1.0000 Uiso
C C5 0.2022 0.2022 0.2007 0.0000 1.0000 Uiso
C C6 0.2668 0.2668 0.1833 0.0022 1.0000 Uiso
C C7 0.1852 0.1852 0.2652 0.0066 1.0000 Uiso
N N8 0.1296 0.1102 0.2836 0.0000 0.50000 Uiso
C C9 0.0388 0.1330 0.3096 0.0000 0.50000 Uiso
C C10 0.0139 0.2315 0.2972 0.0000 0.50000 Uiso
C C11 -0.0702 0.2586 0.3371 0.0000 0.50000 Uiso
C C12 -0.0672 0.3529 0.3696 0.0000 0.50000 Uiso
H H13 0.2810 0.2810 0.1303 0.0026 1.0000 Uiso
H H14 0.1553 0.0394 0.2781 0.0000 0.50000 Uiso
H H15 0.0385 0.1200 0.3635 0.0000 0.50000 Uiso
H H16 -0.0149 0.0878 0.2858 0.0000 0.50000 Uiso
H H17 -0.0020 0.2409 0.2439 0.0000 0.50000 Uiso
H H18 0.0737 0.2774 0.3110 0.0000 0.50000 Uiso
H H19 -0.0807 0.2047 0.3759 0.0000 0.50000 Uiso
H H20 -0.1333 0.2593 0.3051 0.0000 0.50000 Uiso
H H21 -0.0304 0.4034 0.3370 0.0000 0.50000 Uiso
H H22 -0.0292 0.3475 0.4173 0.0000 0.50000 Uiso
H H23 -0.1398 0.3778 0.3787 0.0000 0.50000 Uiso
O O24 -0.0301 0.2959 0.1732 0.0000 1.0000 Uiso
O O25 0.0493 0.3642 0.2791 0.0000 1.0000 Uiso
O O26 0.0958 0.1515 0.4385 0.0000 1.0000 Uiso
O O27 0.0770 0.4476 0.4364 0.0000 1.0000 Uiso
Zr Zr28 0.1196 0.1196 0.0000 0.0258 1.0000 Uiso
O O29 0.0937 0.2944 0.0000 0.0380 1.0000 Uiso
O O30 0.2727 0.1217 0.0000 0.0448 1.0000 Uiso
Zr Zr31 0.0000 0.0000 0.1193 0.0001 1.0000 Uiso

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O1 Zr28 2.102621 .
O1 Zr31 2.103913 .
O2 C4 1.254045 .
O2 Zr28 2.229487 .
O3 C4 1.255711 .
O3 Zr31 2.229152 .
C4 C5 1.414586 .
C5 C6 1.385892 .
C5 C7 1.383728 .
C6 H13 1.138244 .
C7 N8 1.419678 .
N8 C9 1.473450 .
N8 H14 1.109041 .
C9 C10 1.510108 .
C9 H15 1.134361 .
C9 H16 1.140462 .
C10 C11 1.536227 .
C10 H17 1.138421 .
C10 H18 1.140617 .
C11 C12 1.537568 .
C11 H19 1.137912 .
C11 H20 1.137968 .
C12 H21 1.137983 .
C12 H22 1.138144 .
C12 H23 1.139860 .
Zr28 O30 2.242545 .

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
Zr28 O1 Zr31 112.71 . .
O1 Zr28 O2 78.91 . .
O1 Zr28 O30 146.49 . .
O1 Zr31 O3 78.81 . .
C4 O2 Zr28 136.01 . .
O2 C4 O3 121.93 . .
O2 C4 C5 118.38 . .
O2 Zr28 O30 70.35 . .
C4 O3 Zr31 136.17 . .
O3 C4 C5 119.69 . .
C4 C5 C6 120.51 . .
C4 C5 C7 119.65 . .
C6 C5 C7 119.84 . .
C5 C6 H13 120.07 . .
C5 C7 N8 120.16 . .
C7 N8 C9 116.15 . .
C7 N8 H14 120.07 . .
C9 N8 H14 123.77 . .
N8 C9 C10 111.85 . .
N8 C9 H15 109.05 . .
N8 C9 H16 109.41 . .
C10 C9 H15 109.11 . .
C10 C9 H16 108.31 . .
C9 C10 C11 110.41 . .
C9 C10 H17 109.29 . .
C9 C10 H18 109.56 . .
H15 C9 H16 109.07 . .
C11 C10 H17 109.16 . .
C11 C10 H18 109.16 . .
C10 C11 C12 116.45 . .
C10 C11 H19 108.08 . .
C10 C11 H20 109.82 . .
H17 C10 H18 109.25 . .
C12 C11 H19 108.47 . .
C12 C11 H20 105.72 . .
C11 C12 H21 109.68 . .
C11 C12 H22 109.44 . .
C11 C12 H23 109.47 . .
H19 C11 H20 108.01 . .
H21 C12 H22 109.29 . .
H21 C12 H23 109.41 . .
H22 C12 H23 109.53 . .

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
Zr31 O1 Zr28 O2 -75.93 . . . .
Zr31 O1 Zr28 O30 -52.34 . . . .
Zr28 O1 Zr31 O3 75.87 . . . .
Zr28 O2 C4 O3 0.00 . . . .
Zr28 O2 C4 C5 180.00 . . . .
C4 O2 Zr28 O1 34.20 . . . .
C4 O2 Zr28 O30 -132.23 . . . .
Zr31 O3 C4 O2 0.00 . . . .
Zr31 O3 C4 C5 -180.00 . . . .
C4 O3 Zr31 O1 -34.19 . . . .
O2 C4 C5 C6 0.02 . . . .
O2 C4 C5 C7 180.00 . . . .
O3 C4 C5 C6 179.98 . . . .
O3 C4 C5 C7 0.00 . . . .
C4 C5 C6 H13 -0.02 . . . .
C7 C5 C6 H13 180.00 . . . .
C4 C5 C7 N8 9.42 . . . .
C6 C5 C7 N8 -170.58 . . . .
C5 C7 N8 C9 -109.12 . . . .
C5 C7 N8 H14 70.96 . . . .
C7 N8 C9 C10 13.39 . . . .
C7 N8 C9 H15 -107.37 . . . .
C7 N8 C9 H16 133.41 . . . .
H14 N8 C9 C10 -166.68 . . . .
H14 N8 C9 H15 72.55 . . . .
H14 N8 C9 H16 -46.67 . . . .
N8 C9 C10 C11 -167.63 . . . .
N8 C9 C10 H17 72.29 . . . .
N8 C9 C10 H18 -47.38 . . . .
H15 C9 C10 C11 -46.90 . . . .
H15 C9 C10 H17 -166.98 . . . .
H15 C9 C10 H18 73.35 . . . .
H16 C9 C10 C11 71.71 . . . .
H16 C9 C10 H17 -48.37 . . . .
H16 C9 C10 H18 -168.04 . . . .
C9 C10 C11 C12 137.76 . . . .
C9 C10 C11 H19 15.44 . . . .
C9 C10 C11 H20 -102.17 . . . .
H17 C10 C11 C12 -102.08 . . . .
H17 C10 C11 H19 135.60 . . . .
H17 C10 C11 H20 17.99 . . . .
H18 C10 C11 C12 17.26 . . . .
H18 C10 C11 H19 -105.06 . . . .
H18 C10 C11 H20 137.34 . . . .
C10 C11 C12 H21 35.99 . . . .
C10 C11 C12 H22 -83.90 . . . .
C10 C11 C12 H23 156.04 . . . .
H19 C11 C12 H21 158.11 . . . .
H19 C11 C12 H22 38.22 . . . .
H19 C11 C12 H23 -81.84 . . . .
H20 C11 C12 H21 -86.26 . . . .
H20 C11 C12 H22 153.86 . . . .
H20 C11 C12 H23 33.80 . . . .
_refine_special_details          'PXRD refinement data'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_BUT-MOF-SeCN
_database_code_depnum_ccdc_archive 'CCDC 2017778'
loop_
_audit_author_name
_audit_author_address
'Emmanouil Manos'
;University of Ioannina
Greece
;
_audit_update_record             
;
2020-07-20 deposited with the CCDC.	2021-01-12 downloaded from the CCDC.
;
#=============================================================================

_audit_creation_method           Expo2014

_chemical_name_systematic        ?
_chemical_formula_moiety         'C26 H24 N4 O19.12 Se2 Zr3'
_chemical_formula_sum            'C26 H24 N4 O19.12 Se2 Zr3'
_chemical_formula_weight         1129.996

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_source
H Hydrogen 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C Carbon 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N Nitrogen 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O Oxygen 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Selenium 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zr Zirconium 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_cell_length_a                   14.64300
_cell_length_b                   14.64300
_cell_length_c                   20.70557
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                90.000
_cell_volume                     4439.636
_cell_formula_units_Z            4
_cell_measurement_temperature    ?

_exptl_crystal_density_diffrn    1.691
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_symmetry_Int_Tables_number      87
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_H-M   'I 4/m'
_symmetry_space_group_name_hall  '-I 4'

loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-y, x, z'
3 '-x, -y, z'
4 'y, -x, z'
5 '-x, -y, -z'
6 'y, -x, -z'
7 'x, y, -z'
8 '-y, x, -z'
9 'x+1/2, y+1/2, z+1/2'
10 '-y+1/2, x+1/2, z+1/2'
11 '-x+1/2, -y+1/2, z+1/2'
12 'y+1/2, -x+1/2, z+1/2'
13 '-x+1/2, -y+1/2, -z+1/2'
14 'y+1/2, -x+1/2, -z+1/2'
15 'x+1/2, y+1/2, -z+1/2'
16 '-y+1/2, x+1/2, -z+1/2'

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_occupancy
_atom_site_adp_type
O O1 0.0000 0.1119 0.0562 0.0000 1.0000 Uiso
O O2 0.1700 0.1700 0.0955 0.0001 1.0000 Uiso
O O3 0.0950 0.0950 0.1708 0.0000 1.0000 Uiso
C C4 0.1533 0.1533 0.1541 0.0000 1.0000 Uiso
C C5 0.2019 0.2019 0.2021 0.0000 1.0000 Uiso
C C6 0.2665 0.2665 0.1846 0.0022 1.0000 Uiso
H H6 0.2784 0.2784 0.1410 0.0026 1.0000 Uiso
C C7 0.1849 0.1849 0.2671 0.0066 1.0000 Uiso
N N8 0.1295 0.1101 0.2855 0.0000 0.50000 Uiso
H H8 0.1213 0.0748 0.2504 0.0000 0.50000 Uiso
C C9 0.0388 0.1329 0.3117 0.0000 0.50000 Uiso
H H9 -0.0069 0.0935 0.2912 0.0000 0.50000 Uiso
H H9A 0.0389 0.1220 0.3587 0.0000 0.50000 Uiso
C C10 0.0139 0.2312 0.2993 0.0000 0.50000 Uiso
H H10 0.0654 0.2703 0.3113 0.0000 0.50000 Uiso
H H10A 0.0003 0.2393 0.2531 0.0000 0.50000 Uiso
C C11 -0.0701 0.2583 0.3394 0.0000 0.50000 Uiso
H H11 -0.1232 0.2572 0.3105 0.0000 0.50000 Uiso
H H11A -0.0779 0.2124 0.3736 0.0000 0.50000 Uiso
C C12 -0.0671 0.3525 0.3722 0.0000 0.50000 Uiso
H H12 -0.0161 0.3549 0.4021 0.0000 0.50000 Uiso
H H12A -0.1234 0.3627 0.3957 0.0000 0.50000 Uiso
H H12B -0.0599 0.3993 0.3393 0.0000 0.50000 Uiso
O O 0.0109 0.2366 0.1610 0.0000 1.0000 Uiso
O O21 -0.1302 0.5039 0.3311 0.0000 0.28000 Uiso
C C13 0.3453 0.0879 0.0000 0.0000 0.50000 Uiso
Se Se14 0.4686 0.0598 0.0000 0.0000 0.50000 Uiso
N N15 0.2704 0.1068 0.0000 0.0000 0.50000 Uiso
O O16 0.1549 0.2653 0.0000 0.0000 0.50000 Uiso
C C17 0.1562 0.3413 0.0000 0.0000 0.50000 Uiso
Se Se18 0.2044 0.4583 0.0000 0.0000 0.50000 Uiso
N N19 0.1247 0.2708 0.0000 0.0000 0.50000 Uiso
O O20 0.2592 0.0647 0.0000 0.0120 0.50000 Uiso
Zr Zr21 0.1195 0.1195 0.0000 0.0258 1.0000 Uiso
Zr Zr22 0.0000 0.0000 0.1201 0.0001 1.0000 Uiso


loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O1 Zr21 2.104379 .
O1 Zr22 2.106041 .
O2 C4 1.261668 .
O2 Zr21 2.236889 .
O3 C4 1.255838 .
O3 Zr22 2.229856 .
C4 C5 1.414448 .
C5 C6 1.385962 .
C5 C7 1.391143 .
C6 H6 0.935793 .
C7 N8 1.415240 .
N8 H8 0.899882 .
N8 C9 1.472976 .
C9 H9 0.980220 .
C9 H9A 0.986165 .
C9 C10 1.506902 .
C10 H10 0.978891 .
C10 H10A 0.984278 .
C10 C11 1.536160 .
C11 H11 0.981277 .
C11 H11A 0.982971 .
C11 C12 1.538125 .
C12 H12 0.970678 .
C12 H12A 0.968868 .
C12 H12B 0.972005 .
C13 Se14 1.851776 .
C13 N15 1.131140 .
N15 Zr21 2.217441 .
C17 Se18 1.852918 .
C17 N19 1.130692 .
N19 Zr21 2.216794 .

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
Zr21 O1 Zr22 112.86 . .
O1 Zr21 O2 78.67 . .
O1 Zr21 N15 145.50 . .
O1 Zr21 N19 94.67 . .
O1 Zr22 O3 79.07 . .
C4 O2 Zr21 136.22 . .
O2 C4 O3 121.89 . .
O2 C4 C5 118.73 . .
O2 Zr21 N15 72.44 . .
O2 Zr21 N19 70.02 . .
C4 O3 Zr22 135.93 . .
O3 C4 C5 119.38 . .
C4 C5 C6 120.20 . .
C4 C5 C7 119.98 . .
C6 C5 C7 119.81 . .
C5 C6 H6 120.42 . .
C5 C7 N8 120.10 . .
C7 N8 H8 107.68 . .
C7 N8 C9 116.14 . .
H8 N8 C9 107.90 . .
N8 C9 H9 108.82 . .
N8 C9 H9A 108.99 . .
N8 C9 C10 111.83 . .
H9 C9 H9A 109.46 . .
H9 C9 C10 108.86 . .
H9A C9 C10 108.85 . .
C9 C10 H10 109.21 . .
C9 C10 H10A 109.25 . .
C9 C10 C11 110.39 . .
H10 C10 H10A 109.39 . .
H10 C10 C11 109.18 . .
H10A C10 C11 109.40 . .
C10 C11 H11 107.49 . .
C10 C11 H11A 107.81 . .
C10 C11 C12 116.58 . .
H11 C11 H11A 109.63 . .
H11 C11 C12 107.85 . .
H11A C11 C12 107.36 . .
C11 C12 H12 109.64 . .
C11 C12 H12A 109.61 . .
C11 C12 H12B 109.02 . .
H12 C12 H12A 109.19 . .
H12 C12 H12B 109.76 . .
H12A C12 H12B 109.61 . .
Se14 C13 N15 178.68 . .
C13 N15 Zr21 170.65 . .
N15 Zr21 N19 92.84 . .
Se18 C17 N19 178.31 . .
C17 N19 Zr21 157.89 . .

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
Zr22 O1 Zr21 O2 -75.79 . . . .
Zr22 O1 Zr21 N15 -42.38 . . . .
Zr22 O1 Zr21 N19 -144.31 . . . .
Zr21 O1 Zr22 O3 76.07 . . . .
Zr21 O2 C4 O3 0.00 . . . .
Zr21 O2 C4 C5 180.00 . . . .
C4 O2 Zr21 O1 34.16 . . . .
C4 O2 Zr21 N15 -126.75 . . . .
C4 O2 Zr21 N19 133.44 . . . .
Zr22 O3 C4 O2 0.00 . . . .
Zr22 O3 C4 C5 -180.00 . . . .
C4 O3 Zr22 O1 -34.08 . . . .
O2 C4 C5 C6 0.00 . . . .
O2 C4 C5 C7 180.00 . . . .
O3 C4 C5 C6 -180.00 . . . .
O3 C4 C5 C7 0.00 . . . .
C4 C5 C6 H6 0.00 . . . .
C7 C5 C6 H6 180.00 . . . .
C4 C5 C7 N8 9.44 . . . .
C6 C5 C7 N8 -170.56 . . . .
C5 C7 N8 H8 11.79 . . . .
C5 C7 N8 C9 -109.26 . . . .
C7 N8 C9 H9 133.80 . . . .
C7 N8 C9 H9A -106.89 . . . .
C7 N8 C9 C10 13.50 . . . .
H8 N8 C9 H9 12.88 . . . .
H8 N8 C9 H9A 132.18 . . . .
H8 N8 C9 C10 -107.42 . . . .
N8 C9 C10 H10 -47.61 . . . .
N8 C9 C10 H10A 72.00 . . . .
N8 C9 C10 C11 -167.66 . . . .
H9 C9 C10 H10 -167.89 . . . .
H9 C9 C10 H10A -48.28 . . . .
H9 C9 C10 C11 72.06 . . . .
H9A C9 C10 H10 72.87 . . . .
H9A C9 C10 H10A -167.52 . . . .
H9A C9 C10 C11 -47.18 . . . .
C9 C10 C11 H11 -101.30 . . . .
C9 C10 C11 H11A 16.81 . . . .
C9 C10 C11 C12 137.56 . . . .
H10 C10 C11 H11 138.63 . . . .
H10 C10 C11 H11A -103.25 . . . .
H10 C10 C11 C12 17.49 . . . .
H10A C10 C11 H11 18.95 . . . .
H10A C10 C11 H11A 137.06 . . . .
H10A C10 C11 C12 -102.20 . . . .
C10 C11 C12 H12 -60.69 . . . .
C10 C11 C12 H12A 179.46 . . . .
C10 C11 C12 H12B 59.48 . . . .
H11 C11 C12 H12 178.36 . . . .
H11 C11 C12 H12A 58.51 . . . .
H11 C11 C12 H12B -61.47 . . . .
H11A C11 C12 H12 60.28 . . . .
H11A C11 C12 H12A -59.56 . . . .
H11A C11 C12 H12B -179.54 . . . .
Se14 C13 N15 Zr21 180.00 . . . .
C13 N15 Zr21 O1 77.52 . . . .
C13 N15 Zr21 O2 112.00 . . . .
C13 N15 Zr21 N19 180.00 . . . .
Se18 C17 N19 Zr21 180.00 . . . .
C17 N19 Zr21 O1 146.30 . . . .
C17 N19 Zr21 O2 70.16 . . . .
C17 N19 Zr21 N15 0.00 . . . .
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_ET-MOF
_database_code_depnum_ccdc_archive 'CCDC 2017780'
loop_
_audit_author_name
_audit_author_address
'Emmanouil Manos'
;University of Ioannina
Greece
;
_audit_update_record             
;
2020-07-20 deposited with the CCDC.	2021-01-12 downloaded from the CCDC.
;
#=============================================================================

_audit_creation_method           Expo2014

_chemical_name_systematic        ?
_chemical_formula_moiety         'C49 H53 N7 O36 Zr6'
_chemical_formula_sum            'C49 H53 N7 O36 Zr6'
_chemical_formula_weight         1863.315

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_source
H Hydrogen 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C Carbon 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N Nitrogen 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O Oxygen 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zr Zirconium 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_cell_length_a                   14.69935
_cell_length_b                   14.69935
_cell_length_c                   20.73540
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                90.000
_cell_volume                     4480.315
_cell_formula_units_Z            2
_cell_measurement_temperature    ?

_exptl_crystal_density_diffrn    1.381
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_symmetry_Int_Tables_number      87
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_H-M   'I 4/m'
_symmetry_space_group_name_hall  '-I 4'

loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-y, x, z'
3 '-x, -y, z'
4 'y, -x, z'
5 '-x, -y, -z'
6 'y, -x, -z'
7 'x, y, -z'
8 '-y, x, -z'
9 'x+1/2, y+1/2, z+1/2'
10 '-y+1/2, x+1/2, z+1/2'
11 '-x+1/2, -y+1/2, z+1/2'
12 'y+1/2, -x+1/2, z+1/2'
13 '-x+1/2, -y+1/2, -z+1/2'
14 'y+1/2, -x+1/2, -z+1/2'
15 'x+1/2, y+1/2, -z+1/2'
16 '-y+1/2, x+1/2, -z+1/2'

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_occupancy
_atom_site_adp_type
O O1 0.0000 0.1119 0.0559 0.0000 1.0000 Uiso
O O2 0.1700 0.1700 0.0951 0.0001 1.0000 Uiso
O O3 0.0950 0.0950 0.1699 0.0000 1.0000 Uiso
C C4 0.1533 0.1533 0.1533 0.0000 1.0000 Uiso
C C5 0.2021 0.2021 0.2011 0.0000 1.0000 Uiso
C C6 0.2666 0.2666 0.1837 0.0022 1.0000 Uiso
H H6 0.2787 0.2787 0.1405 0.0026 1.0000 Uiso
C C7 0.1851 0.1851 0.2657 0.0066 1.0000 Uiso
N N8 0.1295 0.1101 0.2842 0.0000 0.50000 Uiso
H H8 0.1213 0.0749 0.2493 0.0000 0.50000 Uiso
C C9 0.0388 0.1329 0.3102 0.0000 0.50000 Uiso
H H9 -0.0068 0.0936 0.2897 0.0000 0.50000 Uiso
H H9A 0.0389 0.1221 0.3568 0.0000 0.50000 Uiso
C C10 0.0139 0.2314 0.2978 0.0000 0.50000 Uiso
H H10 0.0583 0.2708 0.3182 0.0000 0.50000 Uiso
H H10A -0.0460 0.2437 0.3154 0.0000 0.50000 Uiso
H H10B 0.0135 0.2427 0.2518 0.0000 0.50000 Uiso
N N37 -0.0484 0.3451 0.1289 0.0000 0.37500 Uiso
C C38 -0.0256 0.3903 0.1876 0.0000 0.37500 Uiso
H H38 0.0174 0.3644 0.2150 0.0000 0.37500 Uiso
C C39 -0.1211 0.3776 0.0872 0.0000 0.37500 Uiso
H H39 -0.1700 0.4023 0.1133 0.0000 0.37500 Uiso
H H39A -0.1442 0.3274 0.0615 0.0000 0.37500 Uiso
H H39B -0.0977 0.4247 0.0589 0.0000 0.37500 Uiso
O O40 -0.0613 0.4617 0.2023 0.0000 0.37500 Uiso
C C41 0.0030 0.2652 0.1107 0.0000 0.37500 Uiso
H H41 0.0659 0.2724 0.1240 0.0000 0.37500 Uiso
H H41A 0.0003 0.2574 0.0644 0.0000 0.37500 Uiso
H H41B -0.0228 0.2120 0.1316 0.0000 0.37500 Uiso
O O 0.0404 0.1480 0.5000 0.0000 0.25000 Uiso
Zr ZR24 0.1195 0.1195 0.0000 0.0258 1.0000 Uiso
O O25 0.1138 0.2688 0.0000 0.0380 1.0000 Uiso
O O26 0.2666 0.1033 0.0000 0.0448 1.0000 Uiso
Zr ZR27 0.0000 0.0000 0.1195 0.0001 1.0000 Uiso

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O1 ZR24 2.107501 .
O1 ZR27 2.108249 .
O2 C4 1.255741 .
O2 ZR24 2.233965 .
O3 C4 1.259873 .
O3 ZR27 2.234331 .
C4 C5 1.418274 .
C5 C6 1.388522 .
C5 C7 1.385340 .
C6 H6 0.930415 .
C7 N8 1.424958 .
N8 H8 0.897742 .
N8 C9 1.476644 .
C9 H9 0.981681 .
C9 H9A 0.979225 .
C9 C10 1.515404 .
C10 H10 0.969692 .
C10 H10A 0.970122 .
C10 H10B 0.968201 .
N37 C38 1.426626 .
N37 C39 1.455290 .
N37 C41 1.446606 .
C38 H38 0.931264 .
C38 O40 1.212357 .
C39 H39 0.970250 .
C39 H39A 0.971487 .
C39 H39B 0.970563 .
C41 H41 0.970629 .
C41 H41A 0.967685 .
C41 H41B 0.971168 .
ZR24 O25 2.196212 .
ZR24 O26 2.175347 .

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
ZR24 O1 ZR27 112.67 . .
O1 ZR24 O2 78.99 . .
O1 ZR24 O25 91.21 . .
O1 ZR24 O26 145.35 . .
O1 ZR27 O3 78.75 . .
C4 O2 ZR24 135.92 . .
O2 C4 O3 121.90 . .
O2 C4 C5 118.29 . .
O2 ZR24 O25 71.38 . .
O2 ZR24 O26 72.91 . .
C4 O3 ZR27 136.26 . .
O3 C4 C5 119.81 . .
C4 C5 C6 120.60 . .
C4 C5 C7 119.55 . .
C6 C5 C7 119.84 . .
C5 C6 H6 120.75 . .
C5 C7 N8 120.22 . .
C7 N8 H8 107.81 . .
C7 N8 C9 116.14 . .
H8 N8 C9 107.69 . .
N8 C9 H9 108.96 . .
N8 C9 H9A 108.79 . .
N8 C9 C10 111.90 . .
H9 C9 H9A 109.44 . .
H9 C9 C10 108.90 . .
H9A C9 C10 108.83 . .
C9 C10 H10 109.52 . .
C9 C10 H10A 109.48 . .
C9 C10 H10B 109.42 . .
H10 C10 H10A 109.60 . .
H10 C10 H10B 109.35 . .
H10A C10 H10B 109.46 . .
C38 N37 C39 121.77 . .
C38 N37 C41 118.55 . .
N37 C38 H38 119.31 . .
N37 C38 O40 121.06 . .
C39 N37 C41 119.67 . .
N37 C39 H39 109.60 . .
N37 C39 H39A 109.47 . .
N37 C39 H39B 109.46 . .
N37 C41 H41 109.56 . .
N37 C41 H41A 109.49 . .
N37 C41 H41B 109.47 . .
H38 C38 O40 119.62 . .
H39 C39 H39A 109.35 . .
H39 C39 H39B 109.44 . .
H39A C39 H39B 109.51 . .
H41 C41 H41A 109.50 . .
H41 C41 H41B 109.45 . .
H41A C41 H41B 109.35 . .
O25 ZR24 O26 98.47 . .

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
ZR27 O1 ZR24 O2 -75.99 . . . .
ZR27 O1 ZR24 O25 -146.75 . . . .
ZR27 O1 ZR24 O26 -39.90 . . . .
ZR24 O1 ZR27 O3 75.82 . . . .
ZR24 O2 C4 O3 0.00 . . . .
ZR24 O2 C4 C5 180.00 . . . .
C4 O2 ZR24 O1 34.21 . . . .
C4 O2 ZR24 O25 129.28 . . . .
C4 O2 ZR24 O26 -125.28 . . . .
ZR27 O3 C4 O2 0.00 . . . .
ZR27 O3 C4 C5 -180.00 . . . .
C4 O3 ZR27 O1 -34.23 . . . .
O2 C4 C5 C6 0.02 . . . .
O2 C4 C5 C7 180.00 . . . .
O3 C4 C5 C6 180.00 . . . .
O3 C4 C5 C7 -0.02 . . . .
C4 C5 C6 H6 0.00 . . . .
C7 C5 C6 H6 180.00 . . . .
C4 C5 C7 N8 9.43 . . . .
C6 C5 C7 N8 -170.57 . . . .
C5 C7 N8 H8 11.83 . . . .
C5 C7 N8 C9 -109.05 . . . .
C7 N8 C9 H9 133.76 . . . .
C7 N8 C9 H9A -106.99 . . . .
C7 N8 C9 C10 13.29 . . . .
H8 N8 C9 H9 12.82 . . . .
H8 N8 C9 H9A 132.07 . . . .
H8 N8 C9 C10 -107.66 . . . .
N8 C9 C10 H10 -59.99 . . . .
N8 C9 C10 H10A 179.82 . . . .
N8 C9 C10 H10B 59.87 . . . .
H9 C9 C10 H10 179.51 . . . .
H9 C9 C10 H10A 59.32 . . . .
H9 C9 C10 H10B -60.64 . . . .
H9A C9 C10 H10 60.27 . . . .
H9A C9 C10 H10A -59.92 . . . .
H9A C9 C10 H10B -179.88 . . . .
C39 N37 C38 H38 174.05 . . . .
C39 N37 C38 O40 -5.92 . . . .
C41 N37 C38 H38 -6.32 . . . .
C41 N37 C38 O40 173.71 . . . .
C38 N37 C39 H39 -35.41 . . . .
C38 N37 C39 H39A -155.33 . . . .
C38 N37 C39 H39B 84.63 . . . .
C41 N37 C39 H39 144.96 . . . .
C41 N37 C39 H39A 25.04 . . . .
C41 N37 C39 H39B -95.00 . . . .
C38 N37 C41 H41 -35.11 . . . .
C38 N37 C41 H41A -155.22 . . . .
C38 N37 C41 H41B 84.92 . . . .
C39 N37 C41 H41 144.53 . . . .
C39 N37 C41 H41A 24.42 . . . .
C39 N37 C41 H41B -95.44 . . . .
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_PROP-MOF
_database_code_depnum_ccdc_archive 'CCDC 2017784'
loop_
_audit_author_name
_audit_author_address
'Emmanouil Manos'
;University of Ioannina
Greece
;
_audit_update_record             
;
2020-07-20 deposited with the CCDC.	2021-01-12 downloaded from the CCDC.
;
#=============================================================================

_audit_creation_method           Expo2014

_chemical_name_systematic        ?
_chemical_formula_moiety         'C53 H61 N7 O36 Zr6'
_chemical_formula_sum            'C53 H61 N7 O36 Zr6'
_chemical_formula_weight         1919.422

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_source
H Hydrogen 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C Carbon 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N Nitrogen 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O Oxygen 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zr Zirconium 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_cell_length_a                   14.69226
_cell_length_b                   14.69226
_cell_length_c                   20.77841
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                90.000
_cell_volume                     4485.278
_cell_formula_units_Z            2
_cell_measurement_temperature    ?

_exptl_crystal_density_diffrn    1.421
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_symmetry_Int_Tables_number      87
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_H-M   'I 4/m'
_symmetry_space_group_name_hall  '-I 4'

loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-y, x, z'
3 '-x, -y, z'
4 'y, -x, z'
5 '-x, -y, -z'
6 'y, -x, -z'
7 'x, y, -z'
8 '-y, x, -z'
9 'x+1/2, y+1/2, z+1/2'
10 '-y+1/2, x+1/2, z+1/2'
11 '-x+1/2, -y+1/2, z+1/2'
12 'y+1/2, -x+1/2, z+1/2'
13 '-x+1/2, -y+1/2, -z+1/2'
14 'y+1/2, -x+1/2, -z+1/2'
15 'x+1/2, y+1/2, -z+1/2'
16 '-y+1/2, x+1/2, -z+1/2'

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_occupancy
_atom_site_adp_type
O O1 0.0000 0.1120 0.0558 0.0000 1.0000 Uiso
O O2 0.1701 0.1701 0.0949 0.0001 1.0000 Uiso
O O3 0.0951 0.0951 0.1696 0.0000 1.0000 Uiso
C C4 0.1534 0.1534 0.1530 0.0000 1.0000 Uiso
C C5 0.2022 0.2022 0.2007 0.0000 1.0000 Uiso
C C6 0.2668 0.2668 0.1833 0.0022 1.0000 Uiso
C C7 0.1852 0.1852 0.2652 0.0066 1.0000 Uiso
N N8 0.1296 0.1102 0.2836 0.0000 0.50000 Uiso
C C9 0.0388 0.1330 0.3096 0.0000 0.50000 Uiso
C C10 0.0139 0.2315 0.2972 0.0000 0.50000 Uiso
C C11 -0.0702 0.2586 0.3371 0.0000 0.50000 Uiso
H H11 -0.0604 0.3189 0.3561 0.0000 0.50000 Uiso
H H13 0.2810 0.2810 0.1303 0.0026 1.0000 Uiso
H H14 0.1553 0.0394 0.2781 0.0000 0.50000 Uiso
H H15 0.0385 0.1200 0.3635 0.0000 0.50000 Uiso
H H16 -0.0149 0.0878 0.2858 0.0000 0.50000 Uiso
H H17 -0.0020 0.2409 0.2439 0.0000 0.50000 Uiso
H H18 0.0737 0.2774 0.3110 0.0000 0.50000 Uiso
H H19 -0.0807 0.2047 0.3759 0.0000 0.50000 Uiso
H H20 -0.1333 0.2593 0.3051 0.0000 0.50000 Uiso
N N37 -0.0484 0.3453 0.1286 0.0000 0.37500 Uiso
C C38 -0.0256 0.3905 0.1872 0.0000 0.37500 Uiso
C C39 -0.1212 0.3778 0.0870 0.0000 0.37500 Uiso
O O40 -0.0613 0.4620 0.2019 0.0000 0.37500 Uiso
C C41 0.0030 0.2653 0.1105 0.0000 0.37500 Uiso
H H65 0.0272 0.3593 0.2211 0.0000 0.37500 Uiso
H H66 -0.0921 0.4279 0.0503 0.0000 0.37500 Uiso
H H67 -0.1754 0.4134 0.1173 0.0000 0.37500 Uiso
H H68 -0.1533 0.3174 0.0606 0.0000 0.37500 Uiso
H H69 -0.0411 0.2018 0.1172 0.0000 0.37500 Uiso
H H70 0.0665 0.2597 0.1422 0.0000 0.37500 Uiso
H H71 0.0245 0.2711 0.0578 0.0000 0.37500 Uiso
O O 0.0404 0.1481 0.5000 0.0000 0.25000 Uiso
Zr ZR24 0.1196 0.1196 0.0000 0.0258 1.0000 Uiso
O O25 0.1195 0.2662 0.0000 0.0380 1.0000 Uiso
O O26 -0.1138 0.2787 0.0000 0.0448 1.0000 Uiso
Zr ZR27 0.0000 0.0000 0.1193 0.0001 1.0000 Uiso

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O1 ZR24 2.108196 .
O1 ZR27 2.109188 .
O2 C4 1.256104 .
O2 ZR24 2.233670 .
O3 C4 1.259506 .
O3 ZR27 2.235368 .
C4 C5 1.417909 .
C5 C6 1.390097 .
C5 C7 1.385974 .
C6 H13 1.140095 .
C7 N8 1.423975 .
N8 C9 1.477762 .
N8 H14 1.112509 .
C9 C10 1.514785 .
C9 H15 1.136135 .
C9 H16 1.143701 .
C10 C11 1.540332 .
C10 H17 1.140253 .
C10 H18 1.144087 .
C11 H11 0.980554 .
C11 H19 1.140564 .
C11 H20 1.140916 .
N37 C38 1.426820 .
N37 C39 1.455746 .
N37 C41 1.446811 .
C38 O40 1.213241 .
C38 H65 1.143714 .
C39 H66 1.142856 .
C39 H67 1.141963 .
C39 H68 1.144916 .
C41 H69 1.144379 .
C41 H70 1.145004 .
C41 H71 1.142855 .
ZR24 O25 2.153886 .

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
ZR24 O1 ZR27 112.67 . .
O1 ZR24 O2 78.99 . .
O1 ZR24 O25 93.00 . .
O1 ZR27 O3 78.75 . .
C4 O2 ZR24 135.95 . .
O2 C4 O3 121.93 . .
O2 C4 C5 118.31 . .
O2 ZR24 O25 70.61 . .
C4 O3 ZR27 136.23 . .
O3 C4 C5 119.76 . .
C4 C5 C6 120.58 . .
C4 C5 C7 119.58 . .
C6 C5 C7 119.84 . .
C5 C6 H13 120.07 . .
C5 C7 N8 120.16 . .
C7 N8 C9 116.14 . .
C7 N8 H14 120.08 . .
C9 N8 H14 123.77 . .
N8 C9 C10 111.86 . .
N8 C9 H15 109.01 . .
N8 C9 H16 109.45 . .
C10 C9 H15 109.11 . .
C10 C9 H16 108.34 . .
C9 C10 C11 110.43 . .
C9 C10 H17 109.29 . .
C9 C10 H18 109.58 . .
H15 C9 H16 109.02 . .
C11 C10 H17 109.09 . .
C11 C10 H18 109.19 . .
C10 C11 H11 109.42 . .
C10 C11 H19 108.03 . .
C10 C11 H20 109.91 . .
H17 C10 H18 109.23 . .
H11 C11 H19 111.26 . .
H11 C11 H20 110.23 . .
H19 C11 H20 107.96 . .
C38 N37 C39 121.77 . .
C38 N37 C41 118.52 . .
N37 C38 O40 121.09 . .
N37 C38 H65 119.89 . .
C39 N37 C41 119.71 . .
N37 C39 H66 109.43 . .
N37 C39 H67 109.59 . .
N37 C39 H68 109.45 . .
N37 C41 H69 109.58 . .
N37 C41 H70 109.52 . .
N37 C41 H71 109.44 . .
O40 C38 H65 119.03 . .
H66 C39 H67 109.50 . .
H66 C39 H68 109.49 . .
H67 C39 H68 109.38 . .
H69 C41 H70 109.44 . .
H69 C41 H71 109.50 . .
H70 C41 H71 109.35 . .

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
ZR27 O1 ZR24 O2 -75.98 . . . .
ZR27 O1 ZR24 O25 -145.56 . . . .
ZR24 O1 ZR27 O3 75.82 . . . .
ZR24 O2 C4 O3 0.02 . . . .
ZR24 O2 C4 C5 180.00 . . . .
C4 O2 ZR24 O1 34.21 . . . .
C4 O2 ZR24 O25 131.40 . . . .
ZR27 O3 C4 O2 -0.02 . . . .
ZR27 O3 C4 C5 -180.00 . . . .
C4 O3 ZR27 O1 -34.23 . . . .
O2 C4 C5 C6 0.02 . . . .
O2 C4 C5 C7 180.00 . . . .
O3 C4 C5 C6 180.00 . . . .
O3 C4 C5 C7 0.00 . . . .
C4 C5 C6 H13 0.00 . . . .
C7 C5 C6 H13 179.98 . . . .
C4 C5 C7 N8 9.42 . . . .
C6 C5 C7 N8 -170.58 . . . .
C5 C7 N8 C9 -109.10 . . . .
C5 C7 N8 H14 70.98 . . . .
C7 N8 C9 C10 13.38 . . . .
C7 N8 C9 H15 -107.37 . . . .
C7 N8 C9 H16 133.46 . . . .
H14 N8 C9 C10 -166.70 . . . .
H14 N8 C9 H15 72.55 . . . .
H14 N8 C9 H16 -46.62 . . . .
N8 C9 C10 C11 -167.64 . . . .
N8 C9 C10 H17 72.34 . . . .
N8 C9 C10 H18 -47.32 . . . .
H15 C9 C10 C11 -46.94 . . . .
H15 C9 C10 H17 -166.96 . . . .
H15 C9 C10 H18 73.38 . . . .
H16 C9 C10 C11 71.63 . . . .
H16 C9 C10 H17 -48.39 . . . .
H16 C9 C10 H18 -168.05 . . . .
C9 C10 C11 H11 136.70 . . . .
C9 C10 C11 H19 15.43 . . . .
C9 C10 C11 H20 -102.13 . . . .
H17 C10 C11 H11 -103.16 . . . .
H17 C10 C11 H19 135.57 . . . .
H17 C10 C11 H20 18.01 . . . .
H18 C10 C11 H11 16.15 . . . .
H18 C10 C11 H19 -105.12 . . . .
H18 C10 C11 H20 137.32 . . . .
C39 N37 C38 O40 -6.01 . . . .
C39 N37 C38 H65 174.07 . . . .
C41 N37 C38 O40 173.75 . . . .
C41 N37 C38 H65 -6.17 . . . .
C38 N37 C39 H66 90.48 . . . .
C38 N37 C39 H67 -29.60 . . . .
C38 N37 C39 H68 -149.54 . . . .
C41 N37 C39 H66 -89.28 . . . .
C41 N37 C39 H67 150.65 . . . .
C41 N37 C39 H68 30.70 . . . .
C38 N37 C41 H69 107.47 . . . .
C38 N37 C41 H70 -12.58 . . . .
C38 N37 C41 H71 -132.44 . . . .
C39 N37 C41 H69 -72.76 . . . .
C39 N37 C41 H70 167.18 . . . .
C39 N37 C41 H71 47.32 . . . .
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_BUT-MOF-HSeO3
_database_code_depnum_ccdc_archive 'CCDC 2017783'
loop_
_audit_author_name
_audit_author_address
'Emmanouil Manos'
;University of Ioannina
Greece
;
_audit_update_record             
;
2020-07-20 deposited with the CCDC.	2021-01-12 downloaded from the CCDC.
;
#=============================================================================

_audit_creation_method           Expo2014

_chemical_name_systematic        ?
_chemical_formula_moiety         'C24 H24 N2 O26 Se2 Zr3'
_chemical_formula_sum            'C24 H24 N2 O26 Se2 Zr3'
_chemical_formula_weight         1188.034

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_source
H Hydrogen 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C Carbon 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N Nitrogen 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O Oxygen 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Selenium 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zr Zirconium 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_cell_length_a                   14.56712
_cell_length_b                   14.56712
_cell_length_c                   20.67537
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                90.000
_cell_volume                     4387.335
_cell_formula_units_Z            4
_cell_measurement_temperature    ?

_exptl_crystal_density_diffrn    1.799
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_symmetry_Int_Tables_number      87
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_H-M   'I 4/m'
_symmetry_space_group_name_hall  '-I 4'

loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-y, x, z'
3 '-x, -y, z'
4 'y, -x, z'
5 '-x, -y, -z'
6 'y, -x, -z'
7 'x, y, -z'
8 '-y, x, -z'
9 'x+1/2, y+1/2, z+1/2'
10 '-y+1/2, x+1/2, z+1/2'
11 '-x+1/2, -y+1/2, z+1/2'
12 'y+1/2, -x+1/2, z+1/2'
13 '-x+1/2, -y+1/2, -z+1/2'
14 'y+1/2, -x+1/2, -z+1/2'
15 'x+1/2, y+1/2, -z+1/2'
16 '-y+1/2, x+1/2, -z+1/2'

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_occupancy
_atom_site_adp_type
O O1 0.0000 0.1125 0.0559 0.0000 1.0000 Uiso
O O2 0.1710 0.1710 0.0950 0.0001 1.0000 Uiso
O O3 0.0956 0.0956 0.1698 0.0000 1.0000 Uiso
C C4 0.1542 0.1542 0.1531 0.0000 1.0000 Uiso
C C5 0.2032 0.2032 0.2009 0.0000 1.0000 Uiso
C C6 0.2681 0.2681 0.1835 0.0022 1.0000 Uiso
H H7 0.2806 0.2806 0.1403 0.0026 1.0000 Uiso
C C8 0.1861 0.1861 0.2654 0.0066 1.0000 Uiso
N N9 0.1303 0.1107 0.2839 0.0000 0.50000 Uiso
H H10 0.1220 0.0753 0.2489 0.0000 0.50000 Uiso
C C11 0.0390 0.1337 0.3099 0.0000 0.50000 Uiso
H H12 -0.0069 0.0941 0.2894 0.0000 0.50000 Uiso
H H13 0.0391 0.1227 0.3565 0.0000 0.50000 Uiso
C C14 0.0140 0.2327 0.2975 0.0000 0.50000 Uiso
H H15 0.0659 0.2720 0.3095 0.0000 0.50000 Uiso
H H16 0.0002 0.2407 0.2515 0.0000 0.50000 Uiso
C C17 -0.0706 0.2599 0.3374 0.0000 0.50000 Uiso
H H18 -0.1239 0.2588 0.3087 0.0000 0.50000 Uiso
H H19 -0.0784 0.2138 0.3713 0.0000 0.50000 Uiso
C C20 -0.0676 0.3547 0.3699 0.0000 0.50000 Uiso
H H21 -0.0162 0.3571 0.3996 0.0000 0.50000 Uiso
H H22 -0.1242 0.3648 0.3934 0.0000 0.50000 Uiso
H H23 -0.0603 0.4019 0.3373 0.0000 0.50000 Uiso
O O31 -0.0761 0.5433 0.3007 0.0000 1.0000 Uiso
O O -0.0565 0.1044 0.4354 0.0000 1.0000 Uiso
O O24 -0.0024 0.2961 0.1099 0.0128 0.50000 Uiso
Se Se25 0.0019 0.3300 0.0324 0.0093 0.50000 Uiso
O O29 0.0923 0.2716 0.0000 0.0128 1.0000 Uiso
O O30 -0.0886 0.2717 0.0000 0.0111 1.0000 Uiso
Zr Zr31 0.1202 0.1202 0.0000 0.0258 1.0000 Uiso
Zr Zr32 0.0000 0.0000 0.1194 0.0001 1.0000 Uiso


loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O1 Zr31 2.101009 .
O1 Zr32 2.099843 .
O2 C4 1.250104 .
O2 Zr31 2.225568 .
O3 C4 1.255626 .
O3 Zr32 2.228140 .
C4 C5 1.412689 .
C5 C6 1.384560 .
C5 C8 1.379306 .
C6 H7 0.929557 .
C8 N9 1.418949 .
N9 H10 0.896768 .
N9 C11 1.473115 .
C11 H12 0.979529 .
C11 H13 0.976708 .
C11 C14 1.509350 .
C14 H15 0.980247 .
C14 H16 0.979041 .
C14 C17 1.535021 .
C17 H18 0.977343 .
C17 H19 0.977311 .
C17 C20 1.536387 .
C20 H21 0.968977 .
C20 H22 0.968255 .
C20 H23 0.968688 .
O24 Se25 1.677881 .
Se25 O29 1.704878 .
Se25 O30 1.705277 .
O29 Zr31 2.242598 .

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
Zr31 O1 Zr32 112.68 . .
O1 Zr31 O2 79.01 . .
O1 Zr31 O29 84.35 . .
O1 Zr32 O3 78.73 . .
C4 O2 Zr31 135.88 . .
O2 C4 O3 122.03 . .
O2 C4 C5 118.32 . .
O2 Zr31 O29 74.53 . .
C4 O3 Zr32 136.16 . .
O3 C4 C5 119.65 . .
C4 C5 C6 120.55 . .
C4 C5 C8 119.60 . .
C6 C5 C8 119.86 . .
C5 C6 H7 121.14 . .
C5 C8 N9 120.26 . .
C8 N9 H10 107.75 . .
C8 N9 C11 116.07 . .
H10 N9 C11 107.67 . .
N9 C11 H12 108.93 . .
N9 C11 H13 108.74 . .
N9 C11 C14 111.91 . .
H12 C11 H13 109.34 . .
H12 C11 C14 108.93 . .
H13 C11 C14 108.95 . .
C11 C14 H15 109.20 . .
C11 C14 H16 109.16 . .
C11 C14 C17 110.43 . .
H15 C14 H16 109.56 . .
H15 C14 C17 109.42 . .
H16 C14 C17 109.06 . .
C14 C17 H18 107.90 . .
C14 C17 H19 107.54 . .
C14 C17 C20 116.37 . .
H18 C17 H19 109.38 . .
H18 C17 C20 107.63 . .
H19 C17 C20 107.89 . .
C17 C20 H21 109.36 . .
C17 C20 H22 109.38 . .
C17 C20 H23 109.68 . .
H21 C20 H22 109.54 . .
H21 C20 H23 109.30 . .
H22 C20 H23 109.56 . .
O24 Se25 O29 104.90 . .
O24 Se25 O30 101.52 . .
O29 Se25 O30 101.20 . .
Se25 O29 Zr31 129.10 . .

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
Zr32 O1 Zr31 O2 -76.02 . . . .
Zr32 O1 Zr31 O29 -151.32 . . . .
Zr31 O1 Zr32 O3 75.82 . . . .
Zr31 O2 C4 O3 0.00 . . . .
Zr31 O2 C4 C5 180.00 . . . .
C4 O2 Zr31 O1 34.18 . . . .
C4 O2 Zr31 O29 121.29 . . . .
Zr32 O3 C4 O2 0.00 . . . .
Zr32 O3 C4 C5 -180.00 . . . .
C4 O3 Zr32 O1 -34.24 . . . .
O2 C4 C5 C6 0.00 . . . .
O2 C4 C5 C8 180.00 . . . .
O3 C4 C5 C6 179.98 . . . .
O3 C4 C5 C8 0.00 . . . .
C4 C5 C6 H7 0.00 . . . .
C8 C5 C6 H7 180.00 . . . .
C4 C5 C8 N9 9.48 . . . .
C6 C5 C8 N9 -170.52 . . . .
C5 C8 N9 H10 11.70 . . . .
C5 C8 N9 C11 -109.06 . . . .
C8 N9 C11 H12 133.76 . . . .
C8 N9 C11 H13 -107.15 . . . .
C8 N9 C11 C14 13.25 . . . .
H10 N9 C11 H12 12.96 . . . .
H10 N9 C11 H13 132.05 . . . .
H10 N9 C11 C14 -107.55 . . . .
N9 C11 C14 H15 -47.32 . . . .
N9 C11 C14 H16 72.43 . . . .
N9 C11 C14 C17 -167.68 . . . .
H12 C11 C14 H15 -167.83 . . . .
H12 C11 C14 H16 -48.08 . . . .
H12 C11 C14 C17 71.81 . . . .
H13 C11 C14 H15 72.96 . . . .
H13 C11 C14 H16 -167.29 . . . .
H13 C11 C14 C17 -47.40 . . . .
C11 C14 C17 H18 -101.11 . . . .
C11 C14 C17 H19 16.77 . . . .
C11 C14 C17 C20 137.87 . . . .
H15 C14 C17 H18 138.66 . . . .
H15 C14 C17 H19 -103.46 . . . .
H15 C14 C17 C20 17.64 . . . .
H16 C14 C17 H18 18.84 . . . .
H16 C14 C17 H19 136.73 . . . .
H16 C14 C17 C20 -102.18 . . . .
C14 C17 C20 H21 -60.38 . . . .
C14 C17 C20 H22 179.66 . . . .
C14 C17 C20 H23 59.47 . . . .
H18 C17 C20 H21 178.46 . . . .
H18 C17 C20 H22 58.49 . . . .
H18 C17 C20 H23 -61.69 . . . .
H19 C17 C20 H21 60.53 . . . .
H19 C17 C20 H22 -59.44 . . . .
H19 C17 C20 H23 -179.62 . . . .
O24 Se25 O29 Zr31 53.61 . . . .
O30 Se25 O29 Zr31 -51.66 . . . .
Se25 O29 Zr31 O1 -3.14 . . . .
Se25 O29 Zr31 O2 -83.27 . . . .
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_BUT-MOF-ACID
_database_code_depnum_ccdc_archive 'CCDC 2017782'
loop_
_audit_author_name
_audit_author_address
'Emmanouil Manos'
;University of Ioannina
Greece
;
_audit_update_record             
;
2020-07-20 deposited with the CCDC.	2021-01-12 downloaded from the CCDC.
;
#=============================================================================

_audit_creation_method           Expo2014

_chemical_name_systematic        ?
_chemical_formula_moiety         'C24 H24 N2 O32 Zr3'
_chemical_formula_sum            'C24 H24 N2 O32 Zr3'
_chemical_formula_weight         1126.108

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_source
H Hydrogen 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C Carbon 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N Nitrogen 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O Oxygen 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zr Zirconium 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_cell_length_a                   14.66426
_cell_length_b                   14.66426
_cell_length_c                   20.75980
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                90.000
_cell_volume                     4464.201
_cell_formula_units_Z            4
_cell_measurement_temperature    ?

_exptl_crystal_density_diffrn    1.676
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_symmetry_Int_Tables_number      87
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_H-M   'I 4/m'
_symmetry_space_group_name_hall  '-I 4'

loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-y, x, z'
3 '-x, -y, z'
4 'y, -x, z'
5 '-x, -y, -z'
6 'y, -x, -z'
7 'x, y, -z'
8 '-y, x, -z'
9 'x+1/2, y+1/2, z+1/2'
10 '-y+1/2, x+1/2, z+1/2'
11 '-x+1/2, -y+1/2, z+1/2'
12 'y+1/2, -x+1/2, z+1/2'
13 '-x+1/2, -y+1/2, -z+1/2'
14 'y+1/2, -x+1/2, -z+1/2'
15 'x+1/2, y+1/2, -z+1/2'
16 '-y+1/2, x+1/2, -z+1/2'

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_occupancy
_atom_site_adp_type
O O1 0.0000 0.1120 0.0558 0.0000 1.0000 Uiso
O O2 0.1701 0.1701 0.0949 0.0001 1.0000 Uiso
O O3 0.0951 0.0951 0.1696 0.0000 1.0000 Uiso
C C4 0.1534 0.1534 0.1530 0.0000 1.0000 Uiso
C C5 0.2022 0.2022 0.2007 0.0000 1.0000 Uiso
C C6 0.2668 0.2668 0.1833 0.0022 1.0000 Uiso
C C7 0.1852 0.1852 0.2652 0.0066 1.0000 Uiso
N N8 0.1296 0.1102 0.2836 0.0000 0.50000 Uiso
C C9 0.0388 0.1330 0.3096 0.0000 0.50000 Uiso
C C10 0.0139 0.2315 0.2972 0.0000 0.50000 Uiso
C C11 -0.0702 0.2586 0.3371 0.0000 0.50000 Uiso
C C12 -0.0672 0.3529 0.3696 0.0000 0.50000 Uiso
H H13 0.2810 0.2810 0.1303 0.0026 1.0000 Uiso
H H14 0.1553 0.0394 0.2781 0.0000 0.50000 Uiso
H H15 0.0385 0.1200 0.3635 0.0000 0.50000 Uiso
H H16 -0.0149 0.0878 0.2858 0.0000 0.50000 Uiso
H H17 -0.0020 0.2409 0.2439 0.0000 0.50000 Uiso
H H18 0.0737 0.2774 0.3110 0.0000 0.50000 Uiso
H H19 -0.0807 0.2047 0.3759 0.0000 0.50000 Uiso
H H20 -0.1333 0.2593 0.3051 0.0000 0.50000 Uiso
H H21 -0.0304 0.4034 0.3370 0.0000 0.50000 Uiso
H H22 -0.0292 0.3475 0.4173 0.0000 0.50000 Uiso
H H23 -0.1398 0.3778 0.3787 0.0000 0.50000 Uiso
O O24 -0.0301 0.2959 0.1732 0.0000 1.0000 Uiso
O O25 0.0493 0.3642 0.2791 0.0000 1.0000 Uiso
O O26 0.0958 0.1515 0.4385 0.0000 1.0000 Uiso
O O27 0.0770 0.4476 0.4364 0.0000 1.0000 Uiso
Zr Zr28 0.1196 0.1196 0.0000 0.0258 1.0000 Uiso
O O29 0.0937 0.2944 0.0000 0.0380 1.0000 Uiso
O O30 0.2727 0.1217 0.0000 0.0448 1.0000 Uiso
Zr Zr31 0.0000 0.0000 0.1193 0.0001 1.0000 Uiso

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O1 Zr28 2.104823 .
O1 Zr31 2.106003 .
O2 C4 1.254882 .
O2 Zr28 2.231172 .
O3 C4 1.257202 .
O3 Zr31 2.231602 .
C4 C5 1.415907 .
C5 C6 1.387544 .
C5 C7 1.384642 .
C6 H13 1.138997 .
C7 N8 1.421366 .
N8 C9 1.475146 .
N8 H14 1.110401 .
C9 C10 1.511943 .
C9 H15 1.135085 .
C9 H16 1.141738 .
C10 C11 1.537848 .
C10 H17 1.139167 .
C10 H18 1.141979 .
C11 C12 1.539283 .
C11 H19 1.138967 .
C11 H20 1.139134 .
C12 H21 1.139140 .
C12 H22 1.139021 .
C12 H23 1.141246 .
Zr28 O30 2.245310 .

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
Zr28 O1 Zr31 112.69 . .
O1 Zr28 O2 78.94 . .
O1 Zr28 O30 146.50 . .
O1 Zr31 O3 78.79 . .
C4 O2 Zr28 135.98 . .
O2 C4 O3 121.93 . .
O2 C4 C5 118.36 . .
O2 Zr28 O30 70.34 . .
C4 O3 Zr31 136.19 . .
O3 C4 C5 119.71 . .
C4 C5 C6 120.53 . .
C4 C5 C7 119.63 . .
C6 C5 C7 119.84 . .
C5 C6 H13 120.07 . .
C5 C7 N8 120.16 . .
C7 N8 C9 116.15 . .
C7 N8 H14 120.08 . .
C9 N8 H14 123.77 . .
N8 C9 C10 111.85 . .
N8 C9 H15 109.03 . .
N8 C9 H16 109.43 . .
C10 C9 H15 109.11 . .
C10 C9 H16 108.32 . .
C9 C10 C11 110.42 . .
C9 C10 H17 109.29 . .
C9 C10 H18 109.57 . .
H15 C9 H16 109.05 . .
C11 C10 H17 109.13 . .
C11 C10 H18 109.17 . .
C10 C11 C12 116.44 . .
C10 C11 H19 108.06 . .
C10 C11 H20 109.85 . .
H17 C10 H18 109.24 . .
C12 C11 H19 108.50 . .
C12 C11 H20 105.71 . .
C11 C12 H21 109.70 . .
C11 C12 H22 109.43 . .
C11 C12 H23 109.47 . .
H19 C11 H20 107.99 . .
H21 C12 H22 109.26 . .
H21 C12 H23 109.41 . .
H22 C12 H23 109.56 . .

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
Zr31 O1 Zr28 O2 -75.95 . . . .
Zr31 O1 Zr28 O30 -52.35 . . . .
Zr28 O1 Zr31 O3 75.85 . . . .
Zr28 O2 C4 O3 0.00 . . . .
Zr28 O2 C4 C5 180.00 . . . .
C4 O2 Zr28 O1 34.21 . . . .
C4 O2 Zr28 O30 -132.23 . . . .
Zr31 O3 C4 O2 0.00 . . . .
Zr31 O3 C4 C5 -180.00 . . . .
C4 O3 Zr31 O1 -34.21 . . . .
O2 C4 C5 C6 0.02 . . . .
O2 C4 C5 C7 179.98 . . . .
O3 C4 C5 C6 179.98 . . . .
O3 C4 C5 C7 0.00 . . . .
C4 C5 C6 H13 -0.02 . . . .
C7 C5 C6 H13 180.00 . . . .
C4 C5 C7 N8 9.42 . . . .
C6 C5 C7 N8 -170.58 . . . .
C5 C7 N8 C9 -109.11 . . . .
C5 C7 N8 H14 70.96 . . . .
C7 N8 C9 C10 13.39 . . . .
C7 N8 C9 H15 -107.37 . . . .
C7 N8 C9 H16 133.43 . . . .
H14 N8 C9 C10 -166.69 . . . .
H14 N8 C9 H15 72.55 . . . .
H14 N8 C9 H16 -46.65 . . . .
N8 C9 C10 C11 -167.64 . . . .
N8 C9 C10 H17 72.31 . . . .
N8 C9 C10 H18 -47.36 . . . .
H15 C9 C10 C11 -46.92 . . . .
H15 C9 C10 H17 -166.97 . . . .
H15 C9 C10 H18 73.36 . . . .
H16 C9 C10 C11 71.68 . . . .
H16 C9 C10 H17 -48.38 . . . .
H16 C9 C10 H18 -168.05 . . . .
C9 C10 C11 C12 137.77 . . . .
C9 C10 C11 H19 15.44 . . . .
C9 C10 C11 H20 -102.15 . . . .
H17 C10 C11 C12 -102.07 . . . .
H17 C10 C11 H19 135.59 . . . .
H17 C10 C11 H20 18.00 . . . .
H18 C10 C11 C12 17.26 . . . .
H18 C10 C11 H19 -105.08 . . . .
H18 C10 C11 H20 137.33 . . . .
C10 C11 C12 H21 35.99 . . . .
C10 C11 C12 H22 -83.87 . . . .
C10 C11 C12 H23 156.05 . . . .
H19 C11 C12 H21 158.10 . . . .
H19 C11 C12 H22 38.24 . . . .
H19 C11 C12 H23 -81.84 . . . .
H20 C11 C12 H21 -86.28 . . . .
H20 C11 C12 H22 153.86 . . . .
H20 C11 C12 H23 33.78 . . . .
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_BUT-MOF-HA
_database_code_depnum_ccdc_archive 'CCDC 2017786'
loop_
_audit_author_name
_audit_author_address
'Emmanouil Manos'
;University of Ioannina
Greece
;
_audit_update_record             
;
2020-07-20 deposited with the CCDC.	2021-01-12 downloaded from the CCDC.
;
#=============================================================================

_audit_creation_method           Expo2014

_chemical_name_systematic        ?
_chemical_formula_moiety         'C24 H24 N2 O32 Zr3'
_chemical_formula_sum            'C24 H24 N2 O32 Zr3'
_chemical_formula_weight         1126.108

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_source
H Hydrogen 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C Carbon 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N Nitrogen 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O Oxygen 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zr Zirconium 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_cell_length_a                   14.65427
_cell_length_b                   14.65427
_cell_length_c                   20.74340
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                90.000
_cell_volume                     4454.598
_cell_formula_units_Z            4
_cell_measurement_temperature    ?

_exptl_crystal_density_diffrn    1.679
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_symmetry_Int_Tables_number      87
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_H-M   'I 4/m'
_symmetry_space_group_name_hall  '-I 4'

loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-y, x, z'
3 '-x, -y, z'
4 'y, -x, z'
5 '-x, -y, -z'
6 'y, -x, -z'
7 'x, y, -z'
8 '-y, x, -z'
9 'x+1/2, y+1/2, z+1/2'
10 '-y+1/2, x+1/2, z+1/2'
11 '-x+1/2, -y+1/2, z+1/2'
12 'y+1/2, -x+1/2, z+1/2'
13 '-x+1/2, -y+1/2, -z+1/2'
14 'y+1/2, -x+1/2, -z+1/2'
15 'x+1/2, y+1/2, -z+1/2'
16 '-y+1/2, x+1/2, -z+1/2'

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_occupancy
_atom_site_adp_type
O O1 0.0000 0.1120 0.0558 0.0000 1.0000 Uiso
O O2 0.1701 0.1701 0.0949 0.0001 1.0000 Uiso
O O3 0.0951 0.0951 0.1696 0.0000 1.0000 Uiso
C C4 0.1534 0.1534 0.1530 0.0000 1.0000 Uiso
C C5 0.2022 0.2022 0.2007 0.0000 1.0000 Uiso
C C6 0.2668 0.2668 0.1833 0.0022 1.0000 Uiso
C C7 0.1852 0.1852 0.2652 0.0066 1.0000 Uiso
N N8 0.1296 0.1102 0.2836 0.0000 0.50000 Uiso
C C9 0.0388 0.1330 0.3096 0.0000 0.50000 Uiso
C C10 0.0139 0.2315 0.2972 0.0000 0.50000 Uiso
C C11 -0.0702 0.2586 0.3371 0.0000 0.50000 Uiso
C C12 -0.0672 0.3529 0.3696 0.0000 0.50000 Uiso
H H13 0.2810 0.2810 0.1303 0.0026 1.0000 Uiso
H H14 0.1553 0.0394 0.2781 0.0000 0.50000 Uiso
H H15 0.0385 0.1200 0.3635 0.0000 0.50000 Uiso
H H16 -0.0149 0.0878 0.2858 0.0000 0.50000 Uiso
H H17 -0.0020 0.2409 0.2439 0.0000 0.50000 Uiso
H H18 0.0737 0.2774 0.3110 0.0000 0.50000 Uiso
H H19 -0.0807 0.2047 0.3759 0.0000 0.50000 Uiso
H H20 -0.1333 0.2593 0.3051 0.0000 0.50000 Uiso
H H21 -0.0304 0.4034 0.3370 0.0000 0.50000 Uiso
H H22 -0.0292 0.3475 0.4173 0.0000 0.50000 Uiso
H H23 -0.1398 0.3778 0.3787 0.0000 0.50000 Uiso
O O24 -0.0520 0.2926 0.1589 0.0000 1.0000 Uiso
O O25 0.0328 0.3891 0.2542 0.0000 1.0000 Uiso
O O26 0.0855 0.1497 0.4349 0.0000 1.0000 Uiso
O O27 0.0690 0.4411 0.4373 0.0000 1.0000 Uiso
Zr Zr28 0.1196 0.1196 0.0000 0.0258 1.0000 Uiso
O O29 0.0937 0.2944 0.0000 0.0380 1.0000 Uiso
O O30 0.2727 0.1217 0.0000 0.0448 1.0000 Uiso
Zr Zr31 0.0000 0.0000 0.1193 0.0001 1.0000 Uiso

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O1 Zr28 2.103320 .
O1 Zr31 2.104478 .
O2 C4 1.253901 .
O2 Zr28 2.229462 .
O3 C4 1.256335 .
O3 Zr31 2.230029 .
C4 C5 1.414867 .
C5 C6 1.386588 .
C5 C7 1.383558 .
C6 H13 1.138106 .
C7 N8 1.420386 .
N8 C9 1.474119 .
N8 H14 1.109643 .
C9 C10 1.510908 .
C9 H15 1.134192 .
C9 H16 1.140936 .
C10 C11 1.536752 .
C10 H17 1.138274 .
C10 H18 1.141194 .
C11 C12 1.538202 .
C11 H19 1.138129 .
C11 H20 1.138316 .
C12 H21 1.138321 .
C12 H22 1.138151 .
C12 H23 1.140465 .
Zr28 O30 2.243780 .

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
Zr28 O1 Zr31 112.69 . .
O1 Zr28 O2 78.95 . .
O1 Zr28 O30 146.50 . .
O1 Zr31 O3 78.78 . .
C4 O2 Zr28 135.98 . .
O2 C4 O3 121.93 . .
O2 C4 C5 118.35 . .
O2 Zr28 O30 70.34 . .
C4 O3 Zr31 136.20 . .
O3 C4 C5 119.72 . .
C4 C5 C6 120.54 . .
C4 C5 C7 119.62 . .
C6 C5 C7 119.84 . .
C5 C6 H13 120.07 . .
C5 C7 N8 120.16 . .
C7 N8 C9 116.15 . .
C7 N8 H14 120.08 . .
C9 N8 H14 123.77 . .
N8 C9 C10 111.85 . .
N8 C9 H15 109.03 . .
N8 C9 H16 109.43 . .
C10 C9 H15 109.11 . .
C10 C9 H16 108.32 . .
C9 C10 C11 110.42 . .
C9 C10 H17 109.29 . .
C9 C10 H18 109.57 . .
H15 C9 H16 109.05 . .
C11 C10 H17 109.13 . .
C11 C10 H18 109.17 . .
C10 C11 C12 116.44 . .
C10 C11 H19 108.06 . .
C10 C11 H20 109.86 . .
H17 C10 H18 109.24 . .
C12 C11 H19 108.51 . .
C12 C11 H20 105.71 . .
C11 C12 H21 109.71 . .
C11 C12 H22 109.42 . .
C11 C12 H23 109.47 . .
H19 C11 H20 107.99 . .
H21 C12 H22 109.26 . .
H21 C12 H23 109.41 . .
H22 C12 H23 109.56 . .

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
Zr31 O1 Zr28 O2 -75.95 . . . .
Zr31 O1 Zr28 O30 -52.35 . . . .
Zr28 O1 Zr31 O3 75.84 . . . .
Zr28 O2 C4 O3 0.02 . . . .
Zr28 O2 C4 C5 180.00 . . . .
C4 O2 Zr28 O1 34.21 . . . .
C4 O2 Zr28 O30 -132.22 . . . .
Zr31 O3 C4 O2 0.00 . . . .
Zr31 O3 C4 C5 -180.00 . . . .
C4 O3 Zr31 O1 -34.21 . . . .
O2 C4 C5 C6 0.00 . . . .
O2 C4 C5 C7 179.98 . . . .
O3 C4 C5 C6 180.00 . . . .
O3 C4 C5 C7 0.00 . . . .
C4 C5 C6 H13 -0.02 . . . .
C7 C5 C6 H13 180.00 . . . .
C4 C5 C7 N8 9.42 . . . .
C6 C5 C7 N8 -170.58 . . . .
C5 C7 N8 C9 -109.11 . . . .
C5 C7 N8 H14 70.97 . . . .
C7 N8 C9 C10 13.39 . . . .
C7 N8 C9 H15 -107.37 . . . .
C7 N8 C9 H16 133.43 . . . .
H14 N8 C9 C10 -166.69 . . . .
H14 N8 C9 H15 72.55 . . . .
H14 N8 C9 H16 -46.65 . . . .
N8 C9 C10 C11 -167.64 . . . .
N8 C9 C10 H17 72.31 . . . .
N8 C9 C10 H18 -47.35 . . . .
H15 C9 C10 C11 -46.92 . . . .
H15 C9 C10 H17 -166.97 . . . .
H15 C9 C10 H18 73.36 . . . .
H16 C9 C10 C11 71.67 . . . .
H16 C9 C10 H17 -48.38 . . . .
H16 C9 C10 H18 -168.05 . . . .
C9 C10 C11 C12 137.78 . . . .
C9 C10 C11 H19 15.43 . . . .
C9 C10 C11 H20 -102.15 . . . .
H17 C10 C11 C12 -102.07 . . . .
H17 C10 C11 H19 135.59 . . . .
H17 C10 C11 H20 18.00 . . . .
H18 C10 C11 C12 17.26 . . . .
H18 C10 C11 H19 -105.08 . . . .
H18 C10 C11 H20 137.33 . . . .
C10 C11 C12 H21 35.99 . . . .
C10 C11 C12 H22 -83.87 . . . .
C10 C11 C12 H23 156.05 . . . .
H19 C11 C12 H21 158.10 . . . .
H19 C11 C12 H22 38.24 . . . .
H19 C11 C12 H23 -81.84 . . . .
H20 C11 C12 H21 -86.28 . . . .
H20 C11 C12 H22 153.86 . . . .
H20 C11 C12 H23 33.78 . . . .
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_BUT-MOF-SeO4
_database_code_depnum_ccdc_archive 'CCDC 2017779'
loop_
_audit_author_name
_audit_author_address
'Emmanouil Manos'
;University of Ioannina
Greece
;
_audit_update_record             
;
2020-07-20 deposited with the CCDC.	2021-01-12 downloaded from the CCDC.
;
#=============================================================================

_audit_creation_method           Expo2014

_chemical_name_systematic        ?
_chemical_formula_moiety         'C24 H24 N2 O26 Se Zr3'
_chemical_formula_sum            'C24 H24 N2 O26 Se Zr3'
_chemical_formula_weight         1109.074

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_source
H Hydrogen 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C Carbon 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N Nitrogen 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O Oxygen 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Selenium 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zr Zirconium 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_cell_length_a                   14.64626
_cell_length_b                   14.64626
_cell_length_c                   20.70830
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                90.000
_cell_volume                     4442.199
_cell_formula_units_Z            4
_cell_measurement_temperature    ?

_exptl_crystal_density_diffrn    1.658
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_symmetry_Int_Tables_number      87
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_H-M   'I 4/m'
_symmetry_space_group_name_hall  '-I 4'

loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-y, x, z'
3 '-x, -y, z'
4 'y, -x, z'
5 '-x, -y, -z'
6 'y, -x, -z'
7 'x, y, -z'
8 '-y, x, -z'
9 'x+1/2, y+1/2, z+1/2'
10 '-y+1/2, x+1/2, z+1/2'
11 '-x+1/2, -y+1/2, z+1/2'
12 'y+1/2, -x+1/2, z+1/2'
13 '-x+1/2, -y+1/2, -z+1/2'
14 'y+1/2, -x+1/2, -z+1/2'
15 'x+1/2, y+1/2, -z+1/2'
16 '-y+1/2, x+1/2, -z+1/2'

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_occupancy
_atom_site_adp_type
O O1 0.0000 0.1124 0.0558 0.0000 1.0000 Uiso
O O2 0.1707 0.1707 0.0949 0.0001 1.0000 Uiso
O O3 0.0954 0.0954 0.1697 0.0000 1.0000 Uiso
C C4 0.1540 0.1540 0.1531 0.0000 1.0000 Uiso
C C5 0.2029 0.2029 0.2008 0.0000 1.0000 Uiso
C C6 0.2678 0.2678 0.1834 0.0022 1.0000 Uiso
H H7 0.2805 0.2805 0.1404 0.0026 1.0000 Uiso
C C8 0.1859 0.1859 0.2653 0.0066 1.0000 Uiso
N N9 0.1301 0.1106 0.2837 0.0000 0.50000 Uiso
H H10 0.1219 0.0753 0.2488 0.0000 0.50000 Uiso
C C11 0.0389 0.1335 0.3098 0.0000 0.50000 Uiso
H H12 -0.0067 0.0941 0.2892 0.0000 0.50000 Uiso
H H13 0.0390 0.1226 0.3563 0.0000 0.50000 Uiso
C C14 0.0140 0.2323 0.2974 0.0000 0.50000 Uiso
H H15 0.0655 0.2715 0.3094 0.0000 0.50000 Uiso
H H16 0.0004 0.2404 0.2515 0.0000 0.50000 Uiso
C C17 -0.0705 0.2595 0.3373 0.0000 0.50000 Uiso
H H18 -0.1236 0.2584 0.3085 0.0000 0.50000 Uiso
H H19 -0.0783 0.2136 0.3712 0.0000 0.50000 Uiso
C C20 -0.0674 0.3542 0.3698 0.0000 0.50000 Uiso
H H21 -0.0164 0.3566 0.3995 0.0000 0.50000 Uiso
H H22 -0.1239 0.3644 0.3932 0.0000 0.50000 Uiso
H H23 -0.0602 0.4011 0.3372 0.0000 0.50000 Uiso
Se Se24 -0.1998 0.4923 0.4241 0.0072 0.25000 Uiso
O O25 -0.0947 0.4929 0.3990 0.0121 0.25000 Uiso
O O26 -0.2291 0.4028 0.4683 0.0125 0.50000 Uiso
O O27 -0.2627 0.4893 0.3591 0.0126 0.25000 Uiso
O O28 -0.2312 0.5836 0.4652 0.0133 0.50000 Uiso
O O29 0.4024 0.0468 0.2156 0.0000 1.0000 Uiso
O O31 0.3329 0.1393 0.1399 0.0000 1.0000 Uiso
Zr Zr32 0.1200 0.1200 0.0000 0.0258 1.0000 Uiso
Zr Zr33 0.0000 0.0000 0.1194 0.0001 1.0000 Uiso


loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O1 Zr32 2.106327 .
O1 Zr33 2.108251 .
O2 C4 1.253880 .
O2 Zr32 2.228202 .
O3 C4 1.261518 .
O3 Zr33 2.233746 .
C4 C5 1.414783 .
C5 C6 1.391724 .
C5 C8 1.381320 .
C6 H7 0.928499 .
C8 N9 1.424574 .
N9 H10 0.896688 .
N9 C11 1.479465 .
C11 H12 0.980322 .
C11 H13 0.976081 .
C11 C14 1.514230 .
C14 H15 0.979961 .
C14 H16 0.978377 .
C14 C17 1.540484 .
C17 H18 0.980201 .
C17 H19 0.978677 .
C17 C20 1.542332 .
C20 H21 0.968222 .
C20 H22 0.970520 .
C20 H23 0.968872 .
Se24 O25 1.624734 .
Se24 O26 1.655369 .
Se24 O27 1.631703 .
Se24 O28 1.650456 .

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
Zr32 O1 Zr33 112.58 . .
O1 Zr32 O2 79.15 . .
O1 Zr33 O3 78.63 . .
C4 O2 Zr32 135.87 . .
O2 C4 O3 121.83 . .
O2 C4 C5 118.27 . .
C4 O3 Zr33 136.39 . .
O3 C4 C5 119.91 . .
C4 C5 C6 120.71 . .
C4 C5 C8 119.51 . .
C6 C5 C8 119.77 . .
C5 C6 H7 121.46 . .
C5 C8 N9 120.11 . .
C8 N9 H10 107.92 . .
C8 N9 C11 116.11 . .
H10 N9 C11 107.71 . .
N9 C11 H12 108.82 . .
N9 C11 H13 108.78 . .
N9 C11 C14 111.85 . .
H12 C11 H13 109.51 . .
H12 C11 C14 108.94 . .
H13 C11 C14 108.90 . .
C11 C14 H15 109.36 . .
C11 C14 H16 109.25 . .
C11 C14 C17 110.47 . .
H15 C14 H16 109.39 . .
H15 C14 C17 109.32 . .
H16 C14 C17 109.04 . .
C14 C17 H18 107.87 . .
C14 C17 H19 107.51 . .
C14 C17 C20 116.29 . .
H18 C17 H19 109.42 . .
H18 C17 C20 107.68 . .
H19 C17 C20 107.95 . .
C17 C20 H21 109.42 . .
C17 C20 H22 109.34 . .
C17 C20 H23 109.68 . .
H21 C20 H22 109.58 . .
H21 C20 H23 109.45 . .
H22 C20 H23 109.36 . .
O25 Se24 O26 115.26 . .
O25 Se24 O27 105.73 . .
O25 Se24 O28 115.12 . .
O26 Se24 O27 106.76 . .
O26 Se24 O28 106.51 . .
O27 Se24 O28 106.85 . .

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
Zr33 O1 Zr32 O2 -76.06 . . . .
Zr32 O1 Zr33 O3 75.71 . . . .
Zr32 O2 C4 O3 0.00 . . . .
Zr32 O2 C4 C5 180.00 . . . .
C4 O2 Zr32 O1 34.24 . . . .
Zr33 O3 C4 O2 0.00 . . . .
Zr33 O3 C4 C5 180.00 . . . .
C4 O3 Zr33 O1 -34.28 . . . .
O2 C4 C5 C6 0.00 . . . .
O2 C4 C5 C8 180.00 . . . .
O3 C4 C5 C6 179.98 . . . .
O3 C4 C5 C8 -0.02 . . . .
C4 C5 C6 H7 0.00 . . . .
C8 C5 C6 H7 180.00 . . . .
C4 C5 C8 N9 9.43 . . . .
C6 C5 C8 N9 -170.57 . . . .
C5 C8 N9 H10 11.86 . . . .
C5 C8 N9 C11 -109.11 . . . .
C8 N9 C11 H12 133.79 . . . .
C8 N9 C11 H13 -106.96 . . . .
C8 N9 C11 C14 13.38 . . . .
H10 N9 C11 H12 12.71 . . . .
H10 N9 C11 H13 131.97 . . . .
H10 N9 C11 C14 -107.70 . . . .
N9 C11 C14 H15 -47.39 . . . .
N9 C11 C14 H16 72.31 . . . .
N9 C11 C14 C17 -167.75 . . . .
H12 C11 C14 H15 -167.73 . . . .
H12 C11 C14 H16 -48.03 . . . .
H12 C11 C14 C17 71.91 . . . .
H13 C11 C14 H15 72.87 . . . .
H13 C11 C14 H16 -167.43 . . . .
H13 C11 C14 C17 -47.49 . . . .
C11 C14 C17 H18 -101.07 . . . .
C11 C14 C17 H19 16.84 . . . .
C11 C14 C17 C20 137.92 . . . .
H15 C14 C17 H18 138.54 . . . .
H15 C14 C17 H19 -103.55 . . . .
H15 C14 C17 C20 17.53 . . . .
H16 C14 C17 H18 18.99 . . . .
H16 C14 C17 H19 136.90 . . . .
H16 C14 C17 C20 -102.01 . . . .
C14 C17 C20 H21 -60.45 . . . .
C14 C17 C20 H22 179.53 . . . .
C14 C17 C20 H23 59.62 . . . .
H18 C17 C20 H21 178.44 . . . .
H18 C17 C20 H22 58.42 . . . .
H18 C17 C20 H23 -61.49 . . . .
H19 C17 C20 H21 60.40 . . . .
H19 C17 C20 H22 -59.62 . . . .
H19 C17 C20 H23 -179.53 . . . .
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_BUT-MOF
_database_code_depnum_ccdc_archive 'CCDC 2017785'
loop_
_audit_author_name
_audit_author_address
'Emmanouil Manos'
;University of Ioannina
Greece
;
_audit_update_record             
;
2020-07-20 deposited with the CCDC.	2021-01-12 downloaded from the CCDC.
;
#=============================================================================

_audit_creation_method           Expo2014

_chemical_name_systematic        ?
_chemical_formula_moiety         'C63 H83 N9 O38 Zr6'
_chemical_formula_sum            'C63 H83 N9 O38 Zr6'
_chemical_formula_weight         2121.718

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_source
H Hydrogen 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C Carbon 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N Nitrogen 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O Oxygen 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zr Zirconium 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_cell_length_a                   14.68297
_cell_length_b                   14.68297
_cell_length_c                   20.76807
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                90.000
_cell_volume                     4477.379
_cell_formula_units_Z            2
_cell_measurement_temperature    ?

_exptl_crystal_density_diffrn    1.574
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_symmetry_Int_Tables_number      87
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_H-M   'I 4/m'
_symmetry_space_group_name_hall  '-I 4'

loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-y, x, z'
3 '-x, -y, z'
4 'y, -x, z'
5 '-x, -y, -z'
6 'y, -x, -z'
7 'x, y, -z'
8 '-y, x, -z'
9 'x+1/2, y+1/2, z+1/2'
10 '-y+1/2, x+1/2, z+1/2'
11 '-x+1/2, -y+1/2, z+1/2'
12 'y+1/2, -x+1/2, z+1/2'
13 '-x+1/2, -y+1/2, -z+1/2'
14 'y+1/2, -x+1/2, -z+1/2'
15 'x+1/2, y+1/2, -z+1/2'
16 '-y+1/2, x+1/2, -z+1/2'

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_occupancy
_atom_site_adp_type
O O1 0.0000 0.1120 0.0558 0.0000 1.0000 Uiso
O O2 0.1701 0.1701 0.0949 0.0001 1.0000 Uiso
O O3 0.0951 0.0951 0.1696 0.0000 1.0000 Uiso
C C4 0.1534 0.1534 0.1530 0.0000 1.0000 Uiso
C C5 0.2022 0.2022 0.2007 0.0000 1.0000 Uiso
C C6 0.2668 0.2668 0.1833 0.0022 1.0000 Uiso
C C7 0.1852 0.1852 0.2652 0.0066 1.0000 Uiso
N N8 0.1296 0.1102 0.2836 0.0000 0.50000 Uiso
C C9 0.0388 0.1330 0.3096 0.0000 0.50000 Uiso
C C10 0.0139 0.2315 0.2972 0.0000 0.50000 Uiso
C C11 -0.0702 0.2586 0.3371 0.0000 0.50000 Uiso
C C12 -0.0672 0.3529 0.3696 0.0000 0.50000 Uiso
H H13 0.2810 0.2810 0.1303 0.0026 1.0000 Uiso
H H14 0.1553 0.0394 0.2781 0.0000 0.50000 Uiso
H H15 0.0385 0.1200 0.3635 0.0000 0.50000 Uiso
H H16 -0.0149 0.0878 0.2858 0.0000 0.50000 Uiso
H H17 -0.0020 0.2409 0.2439 0.0000 0.50000 Uiso
H H18 0.0737 0.2774 0.3110 0.0000 0.50000 Uiso
H H19 -0.0807 0.2047 0.3759 0.0000 0.50000 Uiso
H H20 -0.1333 0.2593 0.3051 0.0000 0.50000 Uiso
H H21 -0.0304 0.4034 0.3370 0.0000 0.50000 Uiso
H H22 -0.0292 0.3475 0.4173 0.0000 0.50000 Uiso
H H23 -0.1398 0.3778 0.3787 0.0000 0.50000 Uiso
N N37 -0.0484 0.3453 0.1286 0.0000 0.62500 Uiso
C C38 -0.0256 0.3905 0.1872 0.0000 0.62500 Uiso
C C39 -0.1212 0.3778 0.0870 0.0000 0.62500 Uiso
O O40 -0.0613 0.4620 0.2019 0.0000 0.62500 Uiso
C C41 0.0030 0.2653 0.1105 0.0000 0.62500 Uiso
H H65 0.0272 0.3593 0.2211 0.0000 0.62500 Uiso
H H66 -0.0921 0.4279 0.0503 0.0000 0.62500 Uiso
H H67 -0.1754 0.4134 0.1173 0.0000 0.62500 Uiso
H H68 -0.1533 0.3174 0.0606 0.0000 0.62500 Uiso
H H69 -0.0411 0.2018 0.1172 0.0000 0.62500 Uiso
H H70 0.0665 0.2597 0.1422 0.0000 0.62500 Uiso
H H71 0.0245 0.2711 0.0578 0.0000 0.62500 Uiso
O O 0.0404 0.1481 0.5000 0.0000 0.25000 Uiso
Zr ZR24 0.1196 0.1196 0.0000 0.0258 1.0000 Uiso
O O25 0.1082 0.2672 0.0000 0.0380 1.0000 Uiso
O O26 0.2727 0.1217 0.0000 0.0448 1.0000 Uiso
Zr ZR27 0.0000 0.0000 0.1193 0.0001 1.0000 Uiso

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O1 ZR24 2.106949 .
O1 ZR27 2.107965 .
O2 C4 1.255466 .
O2 ZR24 2.232492 .
O3 C4 1.258723 .
O3 ZR27 2.234020 .
C4 C5 1.417106 .
C5 C6 1.389231 .
C5 C7 1.385272 .
C6 H13 1.139518 .
C7 N8 1.423089 .
N8 C9 1.476854 .
N8 H14 1.111807 .
C9 C10 1.513833 .
C9 H15 1.135565 .
C9 H16 1.143006 .
C10 C11 1.539419 .
C10 H17 1.139677 .
C10 H18 1.143373 .
C11 C12 1.540987 .
C11 H19 1.139920 .
C11 H20 1.140247 .
C12 H21 1.140241 .
C12 H22 1.139719 .
C12 H23 1.142675 .
N37 C38 1.426058 .
N37 C39 1.454895 .
N37 C41 1.445910 .
C38 O40 1.212484 .
C38 H65 1.143049 .
C39 H66 1.142202 .
C39 H67 1.141288 .
C39 H68 1.144228 .
C41 H69 1.143658 .
C41 H70 1.144331 .
C41 H71 1.142274 .
ZR24 O25 2.173661 .
ZR24 O26 2.248174 .

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
ZR24 O1 ZR27 112.67 . .
O1 ZR24 O2 78.98 . .
O1 ZR24 O25 89.35 . .
O1 ZR24 O26 146.52 . .
O1 ZR27 O3 78.75 . .
C4 O2 ZR24 135.95 . .
O2 C4 O3 121.93 . .
O2 C4 C5 118.32 . .
O2 ZR24 O25 72.21 . .
O2 ZR24 O26 70.33 . .
C4 O3 ZR27 136.23 . .
O3 C4 C5 119.75 . .
C4 C5 C6 120.57 . .
C4 C5 C7 119.59 . .
C6 C5 C7 119.84 . .
C5 C6 H13 120.07 . .
C5 C7 N8 120.16 . .
C7 N8 C9 116.14 . .
C7 N8 H14 120.08 . .
C9 N8 H14 123.77 . .
N8 C9 C10 111.86 . .
N8 C9 H15 109.01 . .
N8 C9 H16 109.45 . .
C10 C9 H15 109.11 . .
C10 C9 H16 108.33 . .
C9 C10 C11 110.43 . .
C9 C10 H17 109.29 . .
C9 C10 H18 109.57 . .
H15 C9 H16 109.03 . .
C11 C10 H17 109.10 . .
C11 C10 H18 109.19 . .
C10 C11 C12 116.43 . .
C10 C11 H19 108.03 . .
C10 C11 H20 109.90 . .
H17 C10 H18 109.23 . .
C12 C11 H19 108.55 . .
C12 C11 H20 105.69 . .
C11 C12 H21 109.74 . .
C11 C12 H22 109.40 . .
C11 C12 H23 109.47 . .
H19 C11 H20 107.96 . .
H21 C12 H22 109.23 . .
H21 C12 H23 109.40 . .
H22 C12 H23 109.58 . .
C38 N37 C39 121.78 . .
C38 N37 C41 118.52 . .
N37 C38 O40 121.09 . .
N37 C38 H65 119.89 . .
C39 N37 C41 119.71 . .
N37 C39 H66 109.43 . .
N37 C39 H67 109.58 . .
N37 C39 H68 109.45 . .
N37 C41 H69 109.58 . .
N37 C41 H70 109.52 . .
N37 C41 H71 109.44 . .
O40 C38 H65 119.02 . .
H66 C39 H67 109.50 . .
H66 C39 H68 109.48 . .
H67 C39 H68 109.39 . .
H69 C41 H70 109.43 . .
H69 C41 H71 109.50 . .
H70 C41 H71 109.36 . .
O25 ZR24 O26 93.63 . .

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
ZR27 O1 ZR24 O2 -75.97 . . . .
ZR27 O1 ZR24 O25 -147.97 . . . .
ZR27 O1 ZR24 O26 -52.37 . . . .
ZR24 O1 ZR27 O3 75.82 . . . .
ZR24 O2 C4 O3 0.02 . . . .
ZR24 O2 C4 C5 180.00 . . . .
C4 O2 ZR24 O1 34.21 . . . .
C4 O2 ZR24 O25 127.10 . . . .
C4 O2 ZR24 O26 -132.22 . . . .
ZR27 O3 C4 O2 0.00 . . . .
ZR27 O3 C4 C5 -180.00 . . . .
C4 O3 ZR27 O1 -34.22 . . . .
O2 C4 C5 C6 0.00 . . . .
O2 C4 C5 C7 180.00 . . . .
O3 C4 C5 C6 180.00 . . . .
O3 C4 C5 C7 0.00 . . . .
C4 C5 C6 H13 0.00 . . . .
C7 C5 C6 H13 179.98 . . . .
C4 C5 C7 N8 9.42 . . . .
C6 C5 C7 N8 -170.58 . . . .
C5 C7 N8 C9 -109.10 . . . .
C5 C7 N8 H14 70.97 . . . .
C7 N8 C9 C10 13.38 . . . .
C7 N8 C9 H15 -107.37 . . . .
C7 N8 C9 H16 133.46 . . . .
H14 N8 C9 C10 -166.70 . . . .
H14 N8 C9 H15 72.55 . . . .
H14 N8 C9 H16 -46.62 . . . .
N8 C9 C10 C11 -167.64 . . . .
N8 C9 C10 H17 72.34 . . . .
N8 C9 C10 H18 -47.32 . . . .
H15 C9 C10 C11 -46.94 . . . .
H15 C9 C10 H17 -166.96 . . . .
H15 C9 C10 H18 73.38 . . . .
H16 C9 C10 C11 71.63 . . . .
H16 C9 C10 H17 -48.39 . . . .
H16 C9 C10 H18 -168.05 . . . .
C9 C10 C11 C12 137.80 . . . .
C9 C10 C11 H19 15.43 . . . .
C9 C10 C11 H20 -102.13 . . . .
H17 C10 C11 C12 -102.06 . . . .
H17 C10 C11 H19 135.57 . . . .
H17 C10 C11 H20 18.01 . . . .
H18 C10 C11 C12 17.25 . . . .
H18 C10 C11 H19 -105.11 . . . .
H18 C10 C11 H20 137.32 . . . .
C10 C11 C12 H21 35.99 . . . .
C10 C11 C12 H22 -83.84 . . . .
C10 C11 C12 H23 156.07 . . . .
H19 C11 C12 H21 158.09 . . . .
H19 C11 C12 H22 38.26 . . . .
H19 C11 C12 H23 -81.84 . . . .
H20 C11 C12 H21 -86.32 . . . .
H20 C11 C12 H22 153.86 . . . .
H20 C11 C12 H23 33.76 . . . .
C39 N37 C38 O40 -6.01 . . . .
C39 N37 C38 H65 174.07 . . . .
C41 N37 C38 O40 173.75 . . . .
C41 N37 C38 H65 -6.17 . . . .
C38 N37 C39 H66 90.48 . . . .
C38 N37 C39 H67 -29.59 . . . .
C38 N37 C39 H68 -149.54 . . . .
C41 N37 C39 H66 -89.27 . . . .
C41 N37 C39 H67 150.65 . . . .
C41 N37 C39 H68 30.70 . . . .
C38 N37 C41 H69 107.47 . . . .
C38 N37 C41 H70 -12.58 . . . .
C38 N37 C41 H71 -132.45 . . . .
C39 N37 C41 H69 -72.77 . . . .
C39 N37 C41 H70 167.18 . . . .
C39 N37 C41 H71 47.32 . . . .
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_SBUT-MOF
_database_code_depnum_ccdc_archive 'CCDC 2017781'
loop_
_audit_author_name
_audit_author_address
'Emmanouil Manos'
;University of Ioannina
Greece
;
_audit_update_record             
;
2020-07-20 deposited with the CCDC.	2021-01-12 downloaded from the CCDC.
;
#=============================================================================

_audit_creation_method           Expo2014

_chemical_name_systematic        ?
_chemical_formula_moiety         'C57 H69 N7 O36 Zr6'
_chemical_formula_sum            'C57 H69 N7 O36 Zr6'
_chemical_formula_weight         1975.529

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_source
H Hydrogen 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C Carbon 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N Nitrogen 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O Oxygen 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zr Zirconium 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_cell_length_a                   14.67934
_cell_length_b                   14.67934
_cell_length_c                   20.76011
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                90.000
_cell_volume                     4473.451
_cell_formula_units_Z            2
_cell_measurement_temperature    ?

_exptl_crystal_density_diffrn    1.467
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_symmetry_Int_Tables_number      87
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_H-M   'I 4/m'
_symmetry_space_group_name_hall  '-I 4'

loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-y, x, z'
3 '-x, -y, z'
4 'y, -x, z'
5 '-x, -y, -z'
6 'y, -x, -z'
7 'x, y, -z'
8 '-y, x, -z'
9 'x+1/2, y+1/2, z+1/2'
10 '-y+1/2, x+1/2, z+1/2'
11 '-x+1/2, -y+1/2, z+1/2'
12 'y+1/2, -x+1/2, z+1/2'
13 '-x+1/2, -y+1/2, -z+1/2'
14 'y+1/2, -x+1/2, -z+1/2'
15 'x+1/2, y+1/2, -z+1/2'
16 '-y+1/2, x+1/2, -z+1/2'

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_occupancy
_atom_site_adp_type
O O1 0.0000 0.1120 0.0558 0.0000 1.0000 Uiso
O O2 0.1701 0.1701 0.0949 0.0001 1.0000 Uiso
O O3 0.0951 0.0951 0.1696 0.0000 1.0000 Uiso
C C4 0.1534 0.1534 0.1530 0.0000 1.0000 Uiso
C C5 0.2022 0.2022 0.2007 0.0000 1.0000 Uiso
C C6 0.2668 0.2668 0.1833 0.0022 1.0000 Uiso
C C7 0.1852 0.1852 0.2652 0.0066 1.0000 Uiso
N N8 0.1296 0.1102 0.2836 0.0000 0.50000 Uiso
C C9 0.0401 0.1314 0.3090 0.0000 0.50000 Uiso
C C10 0.0139 0.2315 0.2972 0.0000 0.50000 Uiso
C C11 -0.0658 0.2603 0.3403 0.0000 0.50000 Uiso
N N12 -0.0300 0.3709 0.1199 0.0000 0.37500 Uiso
C C13 -0.0070 0.4160 0.1784 0.0000 0.37500 Uiso
C C14 -0.1206 0.3774 0.0919 0.0000 0.37500 Uiso
O O15 -0.0645 0.4555 0.2099 0.0000 0.37500 Uiso
C C16 0.0393 0.3173 0.0880 0.0000 0.37500 Uiso
C C17 -0.0091 0.2465 0.2261 0.0000 0.50000 Uiso
H H18 0.0395 0.1175 0.3630 0.0000 0.50000 Uiso
H H19 -0.0129 0.0864 0.2847 0.0000 0.50000 Uiso
H H20 0.0751 0.2758 0.3097 0.0000 0.50000 Uiso
H H21 -0.0958 0.1977 0.3646 0.0000 0.50000 Uiso
H H22 -0.1202 0.2946 0.3097 0.0000 0.50000 Uiso
H H23 -0.0404 0.3099 0.3785 0.0000 0.50000 Uiso
H H24 -0.0815 0.2220 0.2162 0.0000 0.50000 Uiso
H H25 0.0405 0.2064 0.1949 0.0000 0.50000 Uiso
H H26 -0.0036 0.3221 0.2142 0.0000 0.50000 Uiso
H H27 0.0663 0.4153 0.1964 0.0000 0.37500 Uiso
H H28 -0.1147 0.3950 0.0386 0.0000 0.37500 Uiso
H H29 -0.1571 0.3094 0.0974 0.0000 0.37500 Uiso
H H30 -0.1609 0.4327 0.1177 0.0000 0.37500 Uiso
H H31 0.0072 0.2531 0.0672 0.0000 0.37500 Uiso
H H32 0.0710 0.3589 0.0474 0.0000 0.37500 Uiso
H H33 0.0942 0.2977 0.1242 0.0000 0.37500 Uiso
H H34 0.1554 0.0396 0.2782 0.0000 0.50000 Uiso
H H35 0.2809 0.2809 0.1303 0.0026 1.0000 Uiso
O O 0.0237 0.1372 0.5000 0.0000 0.25000 Uiso
Zr Zr36 0.1196 0.1196 0.0000 0.0258 1.0000 Uiso
O O37 0.1089 0.2684 0.0000 0.0380 1.0000 Uiso
O O38 0.2682 0.1078 0.0000 0.0448 1.0000 Uiso
Zr Zr39 0.0000 0.0000 0.1193 0.0001 1.0000 Uiso

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O1 Zr36 2.106341 .
O1 Zr39 2.107332 .
O2 C4 1.254998 .
O2 Zr36 2.231703 .
O3 C4 1.258399 .
O3 Zr39 2.233402 .
C4 C5 1.416661 .
C5 C6 1.388875 .
C5 C7 1.384753 .
C6 H35 1.138556 .
C7 N8 1.422723 .
N8 C9 1.449473 .
N8 H34 1.109075 .
C9 C10 1.538528 .
C9 H18 1.139498 .
C9 H19 1.138479 .
C10 C11 1.532349 .
C10 C17 1.530091 .
C10 H20 1.138992 .
C11 H21 1.137037 .
C11 H22 1.137875 .
C11 H23 1.139320 .
N12 C13 1.423802 .
N12 C14 1.454564 .
N12 C16 1.446548 .
C13 O15 1.215027 .
C13 H27 1.139083 .
C14 H28 1.139571 .
C14 H29 1.138643 .
C14 H30 1.138336 .
C16 H31 1.138700 .
C16 H32 1.140113 .
C16 H33 1.138870 .
C17 H24 1.140655 .
C17 H25 1.138489 .
C17 H26 1.139786 .
Zr36 O37 2.189926 .
Zr36 O38 2.188217 .

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
Zr36 O1 Zr39 112.67 . .
O1 Zr36 O2 78.99 . .
O1 Zr36 O37 89.60 . .
O1 Zr36 O38 145.76 . .
O1 Zr39 O3 78.75 . .
C4 O2 Zr36 135.94 . .
O2 C4 O3 121.93 . .
O2 C4 C5 118.31 . .
O2 Zr36 O37 72.09 . .
O2 Zr36 O38 72.25 . .
C4 O3 Zr39 136.23 . .
O3 C4 C5 119.76 . .
C4 C5 C6 120.58 . .
C4 C5 C7 119.58 . .
C6 C5 C7 119.84 . .
C5 C6 H35 119.97 . .
C5 C7 N8 120.16 . .
C7 N8 C9 116.84 . .
C7 N8 H34 120.00 . .
C9 N8 H34 123.16 . .
N8 C9 C10 111.94 . .
N8 C9 H18 109.05 . .
N8 C9 H19 109.49 . .
C10 C9 H18 109.01 . .
C10 C9 H19 108.23 . .
C9 C10 C11 111.19 . .
C9 C10 C17 110.26 . .
C9 C10 H20 108.17 . .
H18 C9 H19 109.07 . .
C11 C10 C17 110.80 . .
C11 C10 H20 108.16 . .
C10 C11 H21 109.38 . .
C10 C11 H22 109.38 . .
C10 C11 H23 109.44 . .
C17 C10 H20 108.16 . .
C10 C17 H24 109.51 . .
C10 C17 H25 109.47 . .
C10 C17 H26 109.49 . .
H21 C11 H22 109.48 . .
H21 C11 H23 109.54 . .
H22 C11 H23 109.60 . .
C13 N12 C14 121.82 . .
C13 N12 C16 118.47 . .
N12 C13 O15 121.08 . .
N12 C13 H27 119.98 . .
C14 N12 C16 119.72 . .
N12 C14 H28 109.48 . .
N12 C14 H29 109.43 . .
N12 C14 H30 109.51 . .
N12 C16 H31 109.44 . .
N12 C16 H32 109.52 . .
N12 C16 H33 109.45 . .
O15 C13 H27 118.94 . .
H28 C14 H29 109.38 . .
H28 C14 H30 109.55 . .
H29 C14 H30 109.48 . .
H31 C16 H32 109.38 . .
H31 C16 H33 109.51 . .
H32 C16 H33 109.53 . .
H24 C17 H25 109.29 . .
H24 C17 H26 109.51 . .
H25 C17 H26 109.56 . .
O37 Zr36 O38 98.65 . .

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
Zr39 O1 Zr36 O2 -75.98 . . . .
Zr39 O1 Zr36 O37 -147.80 . . . .
Zr39 O1 Zr36 O38 -42.90 . . . .
Zr36 O1 Zr39 O3 75.82 . . . .
Zr36 O2 C4 O3 0.00 . . . .
Zr36 O2 C4 C5 180.00 . . . .
C4 O2 Zr36 O1 34.21 . . . .
C4 O2 Zr36 O37 127.39 . . . .
C4 O2 Zr36 O38 -126.98 . . . .
Zr39 O3 C4 O2 0.00 . . . .
Zr39 O3 C4 C5 -180.00 . . . .
C4 O3 Zr39 O1 -34.23 . . . .
O2 C4 C5 C6 0.00 . . . .
O2 C4 C5 C7 180.00 . . . .
O3 C4 C5 C6 179.98 . . . .
O3 C4 C5 C7 0.00 . . . .
C4 C5 C6 H35 -0.02 . . . .
C7 C5 C6 H35 180.00 . . . .
C4 C5 C7 N8 9.42 . . . .
C6 C5 C7 N8 -170.58 . . . .
C5 C7 N8 C9 -108.87 . . . .
C5 C7 N8 H34 71.13 . . . .
C7 N8 C9 C10 12.77 . . . .
C7 N8 C9 H18 -107.94 . . . .
C7 N8 C9 H19 132.79 . . . .
H34 N8 C9 C10 -167.23 . . . .
H34 N8 C9 H18 72.06 . . . .
H34 N8 C9 H19 -47.21 . . . .
N8 C9 C10 C11 -163.36 . . . .
N8 C9 C10 C17 73.34 . . . .
N8 C9 C10 H20 -44.74 . . . .
H18 C9 C10 C11 -42.62 . . . .
H18 C9 C10 C17 -165.92 . . . .
H18 C9 C10 H20 76.00 . . . .
H19 C9 C10 C11 75.89 . . . .
H19 C9 C10 C17 -47.41 . . . .
H19 C9 C10 H20 -165.49 . . . .
C9 C10 C11 H21 -10.24 . . . .
C9 C10 C11 H22 -130.14 . . . .
C9 C10 C11 H23 109.77 . . . .
C17 C10 C11 H21 112.75 . . . .
C17 C10 C11 H22 -7.15 . . . .
C17 C10 C11 H23 -127.24 . . . .
H20 C10 C11 H21 -128.86 . . . .
H20 C10 C11 H22 111.24 . . . .
H20 C10 C11 H23 -8.86 . . . .
C9 C10 C17 H24 79.89 . . . .
C9 C10 C17 H25 -39.91 . . . .
C9 C10 C17 H26 -160.03 . . . .
C11 C10 C17 H24 -43.63 . . . .
C11 C10 C17 H25 -163.43 . . . .
C11 C10 C17 H26 76.45 . . . .
H20 C10 C17 H24 -162.02 . . . .
H20 C10 C17 H25 78.18 . . . .
H20 C10 C17 H26 -41.94 . . . .
C14 N12 C13 O15 6.17 . . . .
C14 N12 C13 H27 -173.95 . . . .
C16 N12 C13 O15 -173.77 . . . .
C16 N12 C13 H27 6.12 . . . .
C13 N12 C14 H28 131.33 . . . .
C13 N12 C14 H29 -108.80 . . . .
C13 N12 C14 H30 11.20 . . . .
C16 N12 C14 H28 -48.74 . . . .
C16 N12 C14 H29 71.13 . . . .
C16 N12 C14 H30 -168.87 . . . .
C13 N12 C16 H31 141.39 . . . .
C13 N12 C16 H32 -98.71 . . . .
C13 N12 C16 H33 21.38 . . . .
C14 N12 C16 H31 -38.54 . . . .
C14 N12 C16 H32 81.36 . . . .
C14 N12 C16 H33 -158.55 . . . .
